
 CHEMBL412680

167169  0  0  0  0  0  0  0  0999 V2000
    2.8345    9.8863   -4.2248 C   0  0  0  0  0
    4.1391    8.8722   -3.5024 S   0  0  0  0  0
    3.5475    7.2274   -4.0194 C   0  0  0  0  0
    4.3649    6.0945   -3.3930 C   0  0  0  0  0
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    2.7312    3.9593   -1.5816 N   0  0  0  0  0
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    1.2946    2.3454   -2.7210 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL412680

>  <PubChem CID>
10418881

>  <Formula>
C54H81N15O16S

>  <Molecular Weight>
1228.391000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-8.7

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CSCCC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C54H81N15O16S/c1-86-24-20-35(47(78)65-36(18-19-42(57)72)52(83)69-23-8-13-41(69)51(82)61-28-43(73)62-37(53(84)85)12-7-22-60-54(58)59)64-49(80)39(27-44(74)75)67-46(77)34(11-5-6-21-55)63-48(79)38(26-30-9-3-2-4-10-30)66-50(81)40(29-70)68-45(76)33(56)25-31-14-16-32(71)17-15-31/h2-4,9-10,14-17,33-41,70-71H,5-8,11-13,18-29,55-56H2,1H3,(H2,57,72)(H,61,82)(H,62,73)(H,63,79)(H,64,80)(H,65,78)(H,66,81)(H,67,77)(H,68,76)(H,74,75)(H,84,85)(H4,58,59,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
WRSUAEFOSNASPN-JBRKIFEHSA-N

