
 CHEMBL3350126

148151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3350126

>  <PubChem CID>
118718753

>  <Formula>
C48H74N12O12S2

>  <Molecular Weight>
1075.312000

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

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)O)C)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC2(CCCCC2)CC(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C48H74N12O12S2/c1-4-27(2)40-46(71)55-31(16-17-36(50)62)42(67)56-32(23-37(51)63)43(68)57-33(47(72)60-21-9-11-34(60)44(69)54-30(10-8-20-49)41(66)53-25-38(52)64)26-73-74-48(18-6-5-7-19-48)24-39(65)59(3)35(45(70)58-40)22-28-12-14-29(61)15-13-28/h12-15,27,30-35,40,61H,4-11,16-26,49H2,1-3H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,69)(H,55,71)(H,56,67)(H,57,68)(H,58,70)/t27-,30-,31-,32-,33+,34-,35-,40-/m0/s1

>  <InChI Key>
FEIVHZFHJGKMRY-JTFGDAGXSA-N

