
 CHEMBL438387

153156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438387

>  <PubChem CID>
44320718

>  <Formula>
C51H74N14O12S2

>  <Molecular Weight>
1139.359000

>  <IUPAC Name>
(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC3(CCCCC3)CC(=O)N2)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C51H74N14O12S2/c1-3-77-32-16-14-31(15-17-32)24-35-46(73)62-36(23-30-11-6-4-7-12-30)47(74)61-34(18-19-39(52)66)45(72)63-37(25-40(53)67)48(75)64-38(29-78-79-51(26-42(69)60-35)20-8-5-9-21-51)49(76)65(2)28-43(70)59-33(13-10-22-57-50(55)56)44(71)58-27-41(54)68/h4,6-7,11-12,14-17,33-38H,3,5,8-10,13,18-29H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,58,71)(H,59,70)(H,60,69)(H,61,74)(H,62,73)(H,63,72)(H,64,75)(H4,55,56,57)/t33-,34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
XDGHQNNQRUGCLN-JPRYDEJLSA-N

