
 CHEMBL384292

147150  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL384292

>  <PubChem CID>
44320761

>  <Formula>
C49H70N14O12S2

>  <Molecular Weight>
1111.305000

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

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <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=C(C=C4)O

>  <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=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C49H70N14O12S2/c1-63(26-41(69)57-31(11-8-20-55-48(53)54)42(70)56-25-39(52)67)47(75)36-27-76-77-49(18-6-3-7-19-49)24-40(68)58-33(22-29-12-14-30(64)15-13-29)44(72)60-34(21-28-9-4-2-5-10-28)45(73)59-32(16-17-37(50)65)43(71)61-35(23-38(51)66)46(74)62-36/h2,4-5,9-10,12-15,31-36,64H,3,6-8,11,16-27H2,1H3,(H2,50,65)(H2,51,66)(H2,52,67)(H,56,70)(H,57,69)(H,58,68)(H,59,73)(H,60,72)(H,61,71)(H,62,74)(H4,53,54,55)/t31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
UTJQBVZALNERNH-NGTAMTFRSA-N

