
 CHEMBL2181028

192195  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2181028

>  <PubChem CID>
71455612

>  <Formula>
C61H97N19O14S

>  <Molecular Weight>
1352.626000

>  <IUPAC Name>
(2S)-2-[[(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-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-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>
-2.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C4CCCN4C(=O)C(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C61H97N19O14S/c1-32(2)24-40(53(87)72-39(16-11-20-68-61(65)66)51(85)70-34(5)49(64)83)75-58(92)47-18-13-22-80(47)60(94)44(25-33(3)4)77-55(89)43(28-48(63)82)73-50(84)35(6)71-52(86)41(26-36-14-9-8-10-15-36)74-56(90)45(30-81)78-54(88)42(27-37-29-67-31-69-37)76-57(91)46-17-12-21-79(46)59(93)38(62)19-23-95-7/h8-10,14-15,29,31-35,38-47,81H,11-13,16-28,30,62H2,1-7H3,(H2,63,82)(H2,64,83)(H,67,69)(H,70,85)(H,71,86)(H,72,87)(H,73,84)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)(H4,65,66,68)/t34-,35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

>  <InChI Key>
BFWMXUBZMLJWIB-TZBIPIOFSA-N

