(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid

C32H49N7O11S — CID 90469895

About (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid (PubChem CID 90469895) has the molecular formula C32H49N7O11S and a molecular weight of 739.85 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 90469895
• Molecular Formula: C32H49N7O11S
• Molecular Weight: 739.85 g/mol
• Exact Mass: 739.32
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid
• SMILES: COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C32H49N7O11S/c1-19(2)28(38-31(46)23(12-14-26(41)42)35-25(40)13-15-27(43)50-3)32(47)37-22(7-5-6-17-33)30(45)36-24(16-18-51-4)29(44)34-20-8-10-21(11-9-20)39(48)49/h8-11,19,22-24,28H,5-7,12-18,33H2,1-4H3,(H,34,44)(H,35,40)(H,36,45)(H,37,47)(H,38,46)(H,41,42)/t22-,23-,24-,28-/m0/s1
• InChIKey: VPECJYHAAXDMGP-TVQWTUMOSA-N
• XLogP: 0.83
• TPSA: 278.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.85
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid (CID 90469895) is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid is COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The InChIKey is VPECJYHAAXDMGP-TVQWTUMOSA-N. The full InChI is InChI=1S/C32H49N7O11S/c1-19(2)28(38-31(46)23(12-14-26(41)42)35-25(40)13-15-27(43)50-3)32(47)37-22(7-5-6-17-33)30(45)36-24(16-18-51-4)29(44)34-20-8-10-21(11-9-20)39(48)49/h8-11,19,22-24,28H,5-7,12-18,33H2,1-4H3,(H,34,44)(H,35,40)(H,36,45)(H,37,47)(H,38,46)(H,41,42)/t22-,23-,24-,28-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid has a molecular weight of 739.85 g/mol, XLogP of 0.83, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 90469895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).