
 RFRP-1

191195  0  0  0  0  0  0  0  0999 V2000
   10.9762   10.4254    3.4042 C   0  0  0  0  0
   10.9788    9.2997    2.3617 C   0  0  0  0  0
   11.4775    9.8666    1.0311 C   0  0  0  0  0
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   12.4075    6.8630    0.7614 C   0  0  0  0  0
   11.7776    6.6725   -0.2864 O   0  0  0  0  0
   13.7167    7.2184    0.6121 N   0  0  0  0  0
   14.9438    6.8177    1.3311 C   0  0  0  0  0
   15.0500    7.0856    2.8357 C   0  0  0  0  0
   16.3230    6.5126    3.4786 C   0  0  0  0  0
   16.9498    7.4911    4.4664 C   0  0  0  0  0
   18.1084    6.8923    5.1190 N   0  0  0  0  0
   19.2551    6.9099    4.5591 C   0  0  0  0  0
   19.6427    7.3584    3.3435 N   0  0  0  0  0
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   14.4763    4.4603    1.3318 O   0  0  0  0  0
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   16.5891    6.8696   -1.6448 C   0  0  0  0  0
   17.5976    7.4442   -2.6160 C   0  0  0  0  0
   17.9140    6.7727   -3.8034 C   0  0  0  0  0
   18.8614    7.3019   -4.6837 C   0  0  0  0  0
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   18.1907    6.5138    0.3465 C   0  0  0  0  0
   18.1069    7.6682    0.7603 O   0  0  0  0  0
   19.1147    5.6615    0.8864 N   0  0  0  0  0
   12.1182    5.5947    2.8441 N   0  0  0  0  0
   11.5216    4.7942    3.7656 C   0  0  0  0  0
   12.1538    3.7876    4.1120 O   0  0  0  0  0
   10.2111    5.1171    4.5133 C   0  0  0  0  0
   10.5425    5.9759    5.7441 C   0  0  0  0  0
    9.2916    6.8084    5.9637 C   0  0  0  0  0
    8.7751    7.0427    4.5572 C   0  0  0  0  0
    9.1376    5.8387    3.8231 N   0  0  0  0  0
    8.2628    5.3863    2.8579 C   0  0  0  0  0
    7.4915    6.1885    2.3128 O   0  0  0  0  0
    8.1939    3.8988    2.4186 C   0  0  0  0  0
    9.3558    3.4902    1.5035 C   0  0  0  0  0
    9.1321    2.1410    0.7815 C   0  0  0  0  0
    8.0471    2.2287   -0.2926 C   0  0  0  0  0
   10.4433    1.6630    0.1525 C   0  0  0  0  0
    8.0592    2.9682    3.5428 N   0  0  0  0  0
    6.9633    2.4991    4.1974 C   0  0  0  0  0
    7.1495    1.5897    5.0130 O   0  0  0  0  0
    5.5419    3.0623    3.9967 C   0  0  0  0  0
    5.4509    4.5302    4.4149 C   0  0  0  0  0
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    3.3079    4.0616    5.4482 O   0  0  0  0  0
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    4.2775  -10.7692    4.8880 N   0  0  0  0  0
   10.5790   10.0732    4.3618 H   0  0  0  0  0
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    9.9433    8.9690    2.2210 H   0  0  0  0  0
   12.5515   10.0782    1.0630 H   0  0  0  0  0
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   13.8750    7.2743   -0.3883 H   0  0  0  0  0
   15.7031    7.4550    0.8853 H   0  0  0  0  0
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    9.7931    4.1682    4.8589 H   0  0  0  0  0
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M  END

>  <Chemical Name>
RFRP-1

>  <PubChem CID>
91899078

>  <Formula>
C64H96N18O12S

>  <Molecular Weight>
1341.646000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]butanediamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C64H96N18O12S/c1-36(2)28-45(57(88)74-43(20-13-24-71-64(68)69)55(86)75-44(53(67)84)30-39-16-9-7-10-17-39)78-61(92)51-22-15-26-82(51)63(94)49(29-37(3)4)80-59(90)48(33-52(66)83)76-54(85)38(5)73-56(87)46(31-40-18-11-8-12-19-40)77-58(89)47(32-41-34-70-35-72-41)79-60(91)50-21-14-25-81(50)62(93)42(65)23-27-95-6/h7-12,16-19,34-38,42-51H,13-15,20-33,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,70,72)(H,73,87)(H,74,88)(H,75,86)(H,76,85)(H,77,89)(H,78,92)(H,79,91)(H,80,90)(H4,68,69,71)/t38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

>  <InChI Key>
BKSOTGJQINTOOF-FSHICYALSA-N

