N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide

C30H47N5O3 — CID 14608133

About N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide

N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide (PubChem CID 14608133) has the molecular formula C30H47N5O3 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
• PubChem CID: 14608133
• Molecular Formula: C30H47N5O3
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.37
• IUPAC Name: N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCNCCCNCCCCN
• InChI: InChI=1S/C30H47N5O3/c1-2-10-29(36)35-28(30(37)34-22-9-21-33-20-8-19-32-18-7-6-17-31)23-25-13-15-27(16-14-25)38-24-26-11-4-3-5-12-26/h3-5,11-16,28,32-33H,2,6-10,17-24,31H2,1H3,(H,34,37)(H,35,36)/t28-/m0/s1
• InChIKey: FRUMVTGHXCDFCQ-NDEPHWFRSA-N
• XLogP: 2.91
• TPSA: 117.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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 N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?

The IUPAC name of N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide (CID 14608133) is N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?

The canonical SMILES for N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCNCCCNCCCCN.

What is the InChIKey of N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?

The InChIKey is FRUMVTGHXCDFCQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H47N5O3/c1-2-10-29(36)35-28(30(37)34-22-9-21-33-20-8-19-32-18-7-6-17-31)23-25-13-15-27(16-14-25)38-24-26-11-4-3-5-12-26/h3-5,11-16,28,32-33H,2,6-10,17-24,31H2,1H3,(H,34,37)(H,35,36)/t28-/m0/s1.

What are the key properties of N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide?

N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide has a molecular weight of 525.74 g/mol, XLogP of 2.91, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 14608133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).