2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide

C35H38N6O3 — CID 155204157

About 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide

2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide (PubChem CID 155204157) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide
• PubChem CID: 155204157
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide
• SMILES: NC(=O)C(CCCCNc1ccc2ccccc2n1)NC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C35H38N6O3/c36-34(43)30(16-8-9-21-37-32-19-17-25-12-4-6-14-28(25)39-32)41-35(44)31(22-24-10-2-1-3-11-24)40-33(42)20-18-26-23-38-29-15-7-5-13-27(26)29/h1-7,10-15,17,19,23,30-31,38H,8-9,16,18,20-22H2,(H2,36,43)(H,37,39)(H,40,42)(H,41,44)
• InChIKey: JANGENZLYZLILL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 142.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The IUPAC name of 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide (CID 155204157) is 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide.

What is the SMILES notation for 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The canonical SMILES for 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide is NC(=O)C(CCCCNc1ccc2ccccc2n1)NC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12.

What is the InChIKey of 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The InChIKey is JANGENZLYZLILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c36-34(43)30(16-8-9-21-37-32-19-17-25-12-4-6-14-28(25)39-32)41-35(44)31(22-24-10-2-1-3-11-24)40-33(42)20-18-26-23-38-29-15-7-5-13-27(26)29/h1-7,10-15,17,19,23,30-31,38H,8-9,16,18,20-22H2,(H2,36,43)(H,37,39)(H,40,42)(H,41,44).

What are the key properties of 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide has a molecular weight of 590.73 g/mol, XLogP of 4.63, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide is sourced from PubChem (CID 155204157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).