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

C35H47N5O6 — CID 144517102

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

tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 144517102) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• PubChem CID: 144517102
• Molecular Formula: C35H47N5O6
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.35
• IUPAC Name: tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC(Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C35H47N5O6/c1-34(2,3)30(38-32(43)45-7)31(42)37-28(21-24-13-9-8-10-14-24)29(41)23-40(39-33(44)46-35(4,5)6)22-25-16-18-26(19-17-25)27-15-11-12-20-36-27/h8-20,28-30,41H,21-23H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t28?,29-,30+/m0/s1
• InChIKey: SZTDIBZOJIJXNP-YHCMTOLSSA-N
• XLogP: 4.85
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (CID 144517102) is tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

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

The canonical SMILES for tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is COC(=O)N[C@H](C(=O)NC(Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is SZTDIBZOJIJXNP-YHCMTOLSSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-34(2,3)30(38-32(43)45-7)31(42)37-28(21-24-13-9-8-10-14-24)29(41)23-40(39-33(44)46-35(4,5)6)22-25-16-18-26(19-17-25)27-15-11-12-20-36-27/h8-20,28-30,41H,21-23H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t28?,29-,30+/m0/s1.

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

tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 633.79 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 144517102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).