3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H32N6O7S — CID 18256040

About 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18256040) has the molecular formula C29H32N6O7S and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18256040
• Molecular Formula: C29H32N6O7S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.21
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H32N6O7S/c30-19(14-43)26(38)33-23(11-25(36)37)28(40)34-22(9-15-12-31-20-7-3-1-5-17(15)20)27(39)35-24(29(41)42)10-16-13-32-21-8-4-2-6-18(16)21/h1-8,12-13,19,22-24,31-32,43H,9-11,14,30H2,(H,33,38)(H,34,40)(H,35,39)(H,36,37)(H,41,42)
• InChIKey: GZNMSEXNQWZWBF-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 219.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18256040) is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GZNMSEXNQWZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O7S/c30-19(14-43)26(38)33-23(11-25(36)37)28(40)34-22(9-15-12-31-20-7-3-1-5-17(15)20)27(39)35-24(29(41)42)10-16-13-32-21-8-4-2-6-18(16)21/h1-8,12-13,19,22-24,31-32,43H,9-11,14,30H2,(H,33,38)(H,34,40)(H,35,39)(H,36,37)(H,41,42).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 608.68 g/mol, XLogP of 0.71, 14 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18256040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).