2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide

C31H53N5O6 — CID 167243939

About 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide

2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide (PubChem CID 167243939) has the molecular formula C31H53N5O6 and a molecular weight of 591.79 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide
• PubChem CID: 167243939
• Molecular Formula: C31H53N5O6
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.40
• IUPAC Name: 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide
• SMILES: COC(C)(C)CCOC(C)(C)CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CN
• InChI: InChI=1S/C31H53N5O6/c1-22(2)18-24(36-29(40)25(35-26(37)20-32)19-23-12-9-8-10-13-23)28(39)34-21-27(38)33-16-11-14-31(5,6)42-17-15-30(3,4)41-7/h8-10,12-13,22,24-25H,11,14-21,32H2,1-7H3,(H,33,38)(H,34,39)(H,35,37)(H,36,40)
• InChIKey: HSOIBELNHSAGMW-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 160.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
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-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide?

The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide (CID 167243939) is 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide.

What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide?

The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide is COC(C)(C)CCOC(C)(C)CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CN.

What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide?

The InChIKey is HSOIBELNHSAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5O6/c1-22(2)18-24(36-29(40)25(35-26(37)20-32)19-23-12-9-8-10-13-23)28(39)34-21-27(38)33-16-11-14-31(5,6)42-17-15-30(3,4)41-7/h8-10,12-13,22,24-25H,11,14-21,32H2,1-7H3,(H,33,38)(H,34,39)(H,35,37)(H,36,40).

What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide?

2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 591.79 g/mol, XLogP of 1.83, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 167243939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).