tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

C33H44N4O5 — CID 137398854

About tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 137398854) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• PubChem CID: 137398854
• Molecular Formula: C33H44N4O5
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.33
• IUPAC Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44N4O5/c1-32(2,3)41-30(39)35-28(20-17-24-12-8-7-9-13-24)29(38)23-37(36-31(40)42-33(4,5)6)22-25-15-18-26(19-16-25)27-14-10-11-21-34-27/h7-16,18-19,21,28-29,38H,17,20,22-23H2,1-6H3,(H,35,39)(H,36,40)/t28-,29-/m0/s1
• InChIKey: QGPNMVRVMHHJLS-VMPREFPWSA-N
• XLogP: 5.88
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.88
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]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (CID 137398854) is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)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]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The InChIKey is QGPNMVRVMHHJLS-VMPREFPWSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-32(2,3)41-30(39)35-28(20-17-24-12-8-7-9-13-24)29(38)23-37(36-31(40)42-33(4,5)6)22-25-15-18-26(19-16-25)27-14-10-11-21-34-27/h7-16,18-19,21,28-29,38H,17,20,22-23H2,1-6H3,(H,35,39)(H,36,40)/t28-,29-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 576.74 g/mol, XLogP of 5.88, 11 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]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 137398854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).