N-Pepstatinyl-S-bimanyl-2-aminoethanethiol

(2S,6S)-2-[[3-hydroxy-1-[[1-[[3-hydroxy-6-methyl-1-oxo-1-[2-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]ethylamino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3,7-dimethyl-6-(3-methylbutanoylamino)-5-oxooctanamide

Also Known As: Pepstatin-baet|N-Pepstatinyl-S-bimanyl-2-aminoethanethiol|Pepstatin A, 5-((3S,4S)-3-hydroxy-6-methyl-N-(2-(((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-|(2S,6S)-2-[[3-hydroxy-1-[[1-[[3-hydroxy-6-methyl-1-oxo-1-[2-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]ethylamino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3,7-dimethyl-6-(3-methylbutanoylamino)-5-oxooctanamide|5-((3s,4s)-3-hydroxy-6-methyl-n-(2-(((2,5,6-trimethyl-1,7-dioxo-1h,7h-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-pepstatin a

Molecular Formula	C46H78N8O10S
Molecular Weight	934.55615 g/mol
LogP	1.64966
Topological Polar Surface Area	272.01 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	12
Rotatable Bonds	29
Exact Mass	934.55615
Monoisotopic Mass	934.55615
Heavy Atoms	65
Complexity	2049.476

Chemical Identifiers

CAS Number	80562-33-0
SMILES	CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCNC(=O)CC(C(CC(C)C)NC(=O)C(C)NC(=O)CC(C(CC(C)C)N[C@@H](C(C)CC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C(=O)N)O)O)C