[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid

C28H43N4O5P — CID 70427047

About [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid

[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid (PubChem CID 70427047) has the molecular formula C28H43N4O5P and a molecular weight of 546.65 g/mol. Its IUPAC name is [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid.

Molecular Properties

• Compound Name: [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid
• PubChem CID: 70427047
• Molecular Formula: C28H43N4O5P
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.30
• IUPAC Name: [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid
• SMILES: CC(C)CCCP(=O)(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H43N4O5P/c1-21(2)10-9-15-38(35,36)26(16-22-11-5-3-6-12-22)32-27(33)25(17-24-18-29-20-30-24)31-28(34)37-19-23-13-7-4-8-14-23/h4,7-8,13-14,18,20-22,25-26H,3,5-6,9-12,15-17,19H2,1-2H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t25-,26?/m0/s1
• InChIKey: LFDKWGDASJAKIN-PMCHYTPCSA-N
• XLogP: 5.37
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid?

The IUPAC name of [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid (CID 70427047) is [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid.

What is the SMILES notation for [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid?

The canonical SMILES for [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid is CC(C)CCCP(=O)(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.

What is the InChIKey of [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid?

The InChIKey is LFDKWGDASJAKIN-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H43N4O5P/c1-21(2)10-9-15-38(35,36)26(16-22-11-5-3-6-12-22)32-27(33)25(17-24-18-29-20-30-24)31-28(34)37-19-23-13-7-4-8-14-23/h4,7-8,13-14,18,20-22,25-26H,3,5-6,9-12,15-17,19H2,1-2H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t25-,26?/m0/s1.

What are the key properties of [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid?

[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid has a molecular weight of 546.65 g/mol, XLogP of 5.37, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid is sourced from PubChem (CID 70427047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).