(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C35H55N4O6P — CID 70043607

About (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 70043607) has the molecular formula C35H55N4O6P and a molecular weight of 658.82 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 70043607
• Molecular Formula: C35H55N4O6P
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.39
• IUPAC Name: (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ccccn1
• InChI: InChI=1S/C35H55N4O6P/c1-24(2)21-31(34(41)37-30(22-27-15-9-7-10-16-27)33(40)29-19-13-14-20-36-29)38-35(42)32(23-28-17-11-8-12-18-28)39-46(43,44-25(3)4)45-26(5)6/h8,11-14,17-20,24-27,30-33,40H,7,9-10,15-16,21-23H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t30-,31-,32-,33-/m0/s1
• InChIKey: JBHNSAFDQFFTHB-YRCZKMHPSA-N
• XLogP: 6.26
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 70043607) is (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ccccn1.

What is the InChIKey of (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is JBHNSAFDQFFTHB-YRCZKMHPSA-N. The full InChI is InChI=1S/C35H55N4O6P/c1-24(2)21-31(34(41)37-30(22-27-15-9-7-10-16-27)33(40)29-19-13-14-20-36-29)38-35(42)32(23-28-17-11-8-12-18-28)39-46(43,44-25(3)4)45-26(5)6/h8,11-14,17-20,24-27,30-33,40H,7,9-10,15-16,21-23H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 658.82 g/mol, XLogP of 6.26, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 70043607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).