
 CHEMBL2372278

155160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372278

>  <PubChem CID>
73353240

>  <Formula>
C52H76N14O12S

>  <Molecular Weight>
1121.326000

>  <IUPAC Name>
(2S)-2-[[2-[cyclohexyl-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=O)C(CO)NC(=O)C(CC4=CC=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)CCCCN=C(N)N)O

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CS4)NC(=O)CNC(=O)[C@H]5C[C@@H](CN5C(=O)[C@H]6CCCN6C(=O)CCCCN=C(N)N)O

>  <InChI Std. ID>
InChI=1S/C52H76N14O12S/c53-51(54)57-19-7-6-18-44(71)63-21-9-17-39(63)48(75)66-28-34(68)24-40(66)46(73)59-26-42(69)61-37(25-35-15-10-22-79-35)45(72)62-38(30-67)47(74)65-27-32-12-5-4-11-31(32)23-41(65)49(76)64(33-13-2-1-3-14-33)29-43(70)60-36(50(77)78)16-8-20-58-52(55)56/h4-5,10-12,15,22,33-34,36-41,67-68H,1-3,6-9,13-14,16-21,23-30H2,(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H,77,78)(H4,53,54,57)(H4,55,56,58)/t34-,36-,37-,38-,39+,40+,41+/m0/s1

>  <InChI Key>
ITWVUFJONPNTGF-RFIHDBAVSA-N

