N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C30H45N5O3 — CID 145185953

About N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 145185953) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 145185953
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)CCCCN
• InChI: InChI=1S/C30H45N5O3/c1-21(2)18-26(29(37)33-22(3)12-10-11-17-31)35-30(38)27(20-24-15-8-5-9-16-24)34-28(36)25(32)19-23-13-6-4-7-14-23/h4-9,13-16,21-22,25-27H,10-12,17-20,31-32H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)
• InChIKey: PURSOSDNOBFEMC-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 139.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	2.45
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 N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 145185953) is N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)CCCCN.

What is the InChIKey of N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is PURSOSDNOBFEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-21(2)18-26(29(37)33-22(3)12-10-11-17-31)35-30(38)27(20-24-15-8-5-9-16-24)34-28(36)25(32)19-23-13-6-4-7-14-23/h4-9,13-16,21-22,25-27H,10-12,17-20,31-32H2,1-3H3,(H,33,37)(H,34,36)(H,35,38).

What are the key properties of N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 523.72 g/mol, XLogP of 2.45, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 145185953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).