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

C28H44N6O5 — CID 18309431

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18309431) has the molecular formula C28H44N6O5 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18309431
• Molecular Formula: C28H44N6O5
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.34
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C28H44N6O5/c1-5-17(4)24(28(38)39)34-27(37)23(16(2)3)33-26(36)22(32-25(35)20(30)11-8-9-13-29)14-18-15-31-21-12-7-6-10-19(18)21/h6-7,10,12,15-17,20,22-24,31H,5,8-9,11,13-14,29-30H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)
• InChIKey: BVOCEAWDLCXRDM-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
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-methylbutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 18309431) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is BVOCEAWDLCXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O5/c1-5-17(4)24(28(38)39)34-27(37)23(16(2)3)33-26(36)22(32-25(35)20(30)11-8-9-13-29)14-18-15-31-21-12-7-6-10-19(18)21/h6-7,10,12,15-17,20,22-24,31H,5,8-9,11,13-14,29-30H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 544.70 g/mol, XLogP of 1.41, 16 rotatable bonds, 7 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-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18309431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).