
 CHEMBL411357

137139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411357

>  <PubChem CID>
44385836

>  <Formula>
C45H64N14O12S2

>  <Molecular Weight>
1057.213000

>  <IUPAC Name>
(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)N(C)C(=O)C1CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)N(C)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C45H64N14O12S2/c1-24(38(65)54-28(9-6-17-51-45(49)50)39(66)52-22-36(48)63)59(2)44(71)33-23-73-72-18-16-37(64)53-30(20-26-10-12-27(60)13-11-26)41(68)56-31(19-25-7-4-3-5-8-25)42(69)55-29(14-15-34(46)61)40(67)57-32(21-35(47)62)43(70)58-33/h3-5,7-8,10-13,24,28-33,60H,6,9,14-23H2,1-2H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,52,66)(H,53,64)(H,54,65)(H,55,69)(H,56,68)(H,57,67)(H,58,70)(H4,49,50,51)/t24-,28-,29-,30-,31+,32+,33+/m1/s1

>  <InChI Key>
HQCRRAJYUUUANZ-WBNFCJQJSA-N

