2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C34H45N7O5 — CID 18309392

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 18309392) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18309392
• Molecular Formula: C34H45N7O5
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.35
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C34H45N7O5/c1-20(2)15-30(34(45)46)41-33(44)29(17-22-19-38-27-13-6-4-10-24(22)27)40-32(43)28(39-31(42)25(36)11-7-8-14-35)16-21-18-37-26-12-5-3-9-23(21)26/h3-6,9-10,12-13,18-20,25,28-30,37-38H,7-8,11,14-17,35-36H2,1-2H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46)
• InChIKey: NFDOWDFKYJPSJC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 208.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 18309392) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NFDOWDFKYJPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-20(2)15-30(34(45)46)41-33(44)29(17-22-19-38-27-13-6-4-10-24(22)27)40-32(43)28(39-31(42)25(36)11-7-8-14-35)16-21-18-37-26-12-5-3-9-23(21)26/h3-6,9-10,12-13,18-20,25,28-30,37-38H,7-8,11,14-17,35-36H2,1-2H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 631.78 g/mol, XLogP of 2.48, 17 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18309392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).