CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O
CAS: 26305-03-3
Nombre: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
SMILES: CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

Molecular Processing

Molecular formula
C34H63N5O9
Molecular weight
685.9
Exact mass
685.4626
XLogP
1.47
TPSA
223.26
H-bond donors
8
H-bond acceptors
8
Rotatable bonds
22
Heavy atoms
48
Rings
0
Aromatic rings
0
Saturated rings
0
Aliphatic rings
0
Stereo centers
7
Undefined stereo
7
Formal charge
0
Heteroatoms
14
Covalent units
1
Fraction Csp3
0.824
Molar refractivity
182.25

Supplementary Information

InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Sinónimos
Pepstatin Apepstatin26305-03-3PepstatinePepstatinaAhpatinin CPepstatinumProcidin S 735APepsin inhibitor S 735ADTXSID7046095V6Y2T27Q1UNSC-272671CHEBI:7989(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acidDTXCID5026095N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acidNSC272671(3S,4S)-3-hydroxy-4-(((2S)-2-(((3S,4S)-3-hydroxy-6-methyl-4-(((2S)-3-methyl-2-(((2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl)amino)butanoyl)amino)heptanoyl)amino)propanoyl)amino)-6-methylheptanoic acidRefChem:860129247-600-0Pepstatin (nonspecific)MFCD00060740Pepstatin (VAN)CCRIS 360339324-30-6Iva-Val-Val-Sta-Ala-Sta-OHMLS002222329CHEMBL296588(3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid(6S,9S,12S,13S,17S,20S,21S)-13,21-dihydroxy-12,20-diisobutyl-6,9-diisopropyl-2,17-dimethyl-4,7,10,15,18-pentaoxo-5,8,11,16,19-pentaazatricosan-23-oic acid
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