Compound C46H64N14O12S2

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

CAS: 113-81-5

Molecular Formula	`C46H64N14O12S2`
Molecular Weight	1069.2 g/mol
LogP	-4.0
Topological Polar Surface Area	489.0 A2
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	15
Rotatable Bonds	19
Exact Mass	1068.427
Heavy Atoms	74
Complexity	2040.0

Chemical Identifiers

CAS Number	113-81-5
SMILES	`C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N`
InChIKey	`NFLWUMRGJYTJIN-UHFFFAOYSA-N`

📖 Product Overview

Compound C46H64N14O12S2 (CAS: 113-81-5) is a chemical compound with molecular formula C46H64N14O12S2 and molecular weight 1069.2 g/mol. Its IUPAC systematic name is N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide. LogP -4.0 Topological Polar Surface Area 489.0 A2 Hydrogen Bond Donors 13 Hydrogen Bond Acceptors 15 Rotatable Bonds 19 Exact Mass 1068.427 Heavy Atoms 74 Complexity 2040.0 InChI Key: NFLWUMRGJYTJIN-UHFFFAOYSA-N. SMILES: C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N.

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