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

C33H40N6O7S — CID 10009604

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

(3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10009604) has the molecular formula C33H40N6O7S and a molecular weight of 664.79 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10009604
• Molecular Formula: C33H40N6O7S
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.27
• IUPAC Name: (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27-,29+/m0/s1
• InChIKey: HCXMHVNDWSXYKX-HSGWZQNQSA-N
• XLogP: 1.11
• TPSA: 203.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10009604) is (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-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,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

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

The InChIKey is HCXMHVNDWSXYKX-HSGWZQNQSA-N. The full InChI is InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27-,29+/m0/s1.

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

(3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 664.79 g/mol, XLogP of 1.11, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3S)-1-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-3-ethylsulfanylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10009604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).