3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid

C37H37N5O6S — CID 139749194

About 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid

3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid (PubChem CID 139749194) has the molecular formula C37H37N5O6S and a molecular weight of 679.80 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
• PubChem CID: 139749194
• Molecular Formula: C37H37N5O6S
• Molecular Weight: 679.80 g/mol
• Exact Mass: 679.25
• IUPAC Name: 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NNC(=O)CC(=O)O)c1
• InChI: InChI=1S/C37H37N5O6S/c1-22-14-23(2)16-27(15-22)37(48)42(3)32(17-24-8-10-25(11-9-24)26-12-13-49-21-26)36(47)39-31(35(46)41-40-33(43)19-34(44)45)18-28-20-38-30-7-5-4-6-29(28)30/h4-16,20-21,31-32,38H,17-19H2,1-3H3,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/t31-,32+/m0/s1
• InChIKey: WVFPWNIOPVJZCF-AJQTZOPKSA-N
• XLogP: 4.55
• TPSA: 160.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.80
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid?

The IUPAC name of 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid (CID 139749194) is 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NNC(=O)CC(=O)O)c1.

What is the InChIKey of 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid?

The InChIKey is WVFPWNIOPVJZCF-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H37N5O6S/c1-22-14-23(2)16-27(15-22)37(48)42(3)32(17-24-8-10-25(11-9-24)26-12-13-49-21-26)36(47)39-31(35(46)41-40-33(43)19-34(44)45)18-28-20-38-30-7-5-4-6-29(28)30/h4-16,20-21,31-32,38H,17-19H2,1-3H3,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/t31-,32+/m0/s1.

What are the key properties of 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid?

3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid has a molecular weight of 679.80 g/mol, XLogP of 4.55, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 139749194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).