tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate

C32H42N4O5 — CID 22940485

About tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate (PubChem CID 22940485) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
• PubChem CID: 22940485
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cccnc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(19-23-11-8-7-9-12-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-14-16-25(17-15-24)26-13-10-18-33-20-26/h7-18,20,27-28,37H,19,21-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
• InChIKey: ZPZOVLKKYYKBBQ-NSOVKSMOSA-N
• XLogP: 5.49
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate (CID 22940485) is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cccnc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

The InChIKey is ZPZOVLKKYYKBBQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(19-23-11-8-7-9-12-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-14-16-25(17-15-24)26-13-10-18-33-20-26/h7-18,20,27-28,37H,19,21-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate?

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate has a molecular weight of 562.71 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 22940485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).