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

C27H42N6O6 — CID 18306620

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18306620) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18306620
• Molecular Formula: C27H42N6O6
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.32
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C27H42N6O6/c1-15(2)12-21(31-24(35)19(29)9-6-7-11-28)25(36)32-22(26(37)33-23(16(3)34)27(38)39)13-17-14-30-20-10-5-4-8-18(17)20/h4-5,8,10,14-16,19,21-23,30,34H,6-7,9,11-13,28-29H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)
• InChIKey: SPMJHUZOPGJVHX-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18306620) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is SPMJHUZOPGJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6/c1-15(2)12-21(31-24(35)19(29)9-6-7-11-28)25(36)32-22(26(37)33-23(16(3)34)27(38)39)13-17-14-30-20-10-5-4-8-18(17)20/h4-5,8,10,14-16,19,21-23,30,34H,6-7,9,11-13,28-29H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 546.67 g/mol, XLogP of 0.13, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18306620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).