(3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C32H38N6O7S — CID 10439234

About (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10439234) has the molecular formula C32H38N6O7S and a molecular weight of 650.76 g/mol. Its IUPAC name is (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10439234
• Molecular Formula: C32H38N6O7S
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.25
• IUPAC Name: (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1
• InChI: InChI=1S/C32H38N6O7S/c1-18(39)35-26(13-20-16-34-23-11-7-6-10-22(20)23)32(45)38-17-21(46-2)14-27(38)31(44)37-25(15-28(40)41)30(43)36-24(29(33)42)12-19-8-4-3-5-9-19/h3-11,16,21,24-27,34H,12-15,17H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t21-,24-,25-,26-,27-/m0/s1
• InChIKey: YUOTWKOXZHMVQF-SJSXQSQASA-N
• XLogP: 0.72
• TPSA: 203.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10439234) is (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1.

What is the InChIKey of (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YUOTWKOXZHMVQF-SJSXQSQASA-N. The full InChI is InChI=1S/C32H38N6O7S/c1-18(39)35-26(13-20-16-34-23-11-7-6-10-22(20)23)32(45)38-17-21(46-2)14-27(38)31(44)37-25(15-28(40)41)30(43)36-24(29(33)42)12-19-8-4-3-5-9-19/h3-11,16,21,24-27,34H,12-15,17H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t21-,24-,25-,26-,27-/m0/s1.

What are the key properties of (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 650.76 g/mol, XLogP of 0.72, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,4S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-4-methylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10439234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).