tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C34H40N4O6 — CID 149235229

About tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 149235229) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 149235229
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: CON=C[C@@H]1C(Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)C[C@H](C)c1ccccc1
• InChI: InChI=1S/C34H40N4O6/c1-23(26-10-8-7-9-11-26)18-31(39)38-29(21-36-43-6)28(32(38)40)19-25-16-17-35-30(20-25)37(33(41)44-34(2,3)4)22-24-12-14-27(42-5)15-13-24/h7-17,20-21,23,28-29H,18-19,22H2,1-6H3/t23-,28?,29+/m0/s1
• InChIKey: XLBXSWYDHJDZET-SJAHEGMPSA-N
• XLogP: 5.75
• TPSA: 110.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 149235229) is tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is CON=C[C@@H]1C(Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.

What is the InChIKey of tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is XLBXSWYDHJDZET-SJAHEGMPSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-23(26-10-8-7-9-11-26)18-31(39)38-29(21-36-43-6)28(32(38)40)19-25-16-17-35-30(20-25)37(33(41)44-34(2,3)4)22-24-12-14-27(42-5)15-13-24/h7-17,20-21,23,28-29H,18-19,22H2,1-6H3/t23-,28?,29+/m0/s1.

What are the key properties of tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 600.72 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 149235229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).