4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C28H42N6O7 — CID 18298860

About 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18298860) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18298860
• Molecular Formula: C28H42N6O7
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.31
• IUPAC Name: 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H42N6O7/c1-16(2)13-19(30)25(37)32-21(9-5-6-12-29)26(38)33-22(10-11-24(35)36)27(39)34-23(28(40)41)14-17-15-31-20-8-4-3-7-18(17)20/h3-4,7-8,15-16,19,21-23,31H,5-6,9-14,29-30H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)(H,40,41)
• InChIKey: VTAYLNGZUCOLCB-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	0.62
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 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 18298860) is 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is VTAYLNGZUCOLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-16(2)13-19(30)25(37)32-21(9-5-6-12-29)26(38)33-22(10-11-24(35)36)27(39)34-23(28(40)41)14-17-15-31-20-8-4-3-7-18(17)20/h3-4,7-8,15-16,19,21-23,31H,5-6,9-14,29-30H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)(H,40,41).

What are the key properties of 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 574.68 g/mol, XLogP of 0.62, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18298860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).