
 CHEMBL265017

146149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265017

>  <PubChem CID>
44321206

>  <Formula>
C49H70N14O11S2

>  <Molecular Weight>
1095.306000

>  <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)-19,22-dibenzyl-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CN(CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)C1CSSC2(CCCCC2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=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)CC3=CC=CC=C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C49H70N14O11S2/c1-63(27-41(68)57-31(16-11-21-55-48(53)54)42(69)56-26-39(52)66)47(74)36-28-75-76-49(19-9-4-10-20-49)25-40(67)58-33(22-29-12-5-2-6-13-29)44(71)60-34(23-30-14-7-3-8-15-30)45(72)59-32(17-18-37(50)64)43(70)61-35(24-38(51)65)46(73)62-36/h2-3,5-8,12-15,31-36H,4,9-11,16-28H2,1H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,69)(H,57,68)(H,58,67)(H,59,72)(H,60,71)(H,61,70)(H,62,73)(H4,53,54,55)/t31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
OHEPVCIUSZALNG-NGTAMTFRSA-N

