tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate

C32H42N4O5 — CID 156893911

About tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate

tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate (PubChem CID 156893911) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate
• PubChem CID: 156893911
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)CC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C32H42N4O5/c1-31(2,3)22-14-16-24(17-15-22)35(29(39)25-19-26(37)36(25)30(40)41-32(4,5)6)27(21-11-10-18-33-20-21)28(38)34-23-12-8-7-9-13-23/h10-11,14-18,20,23,25,27H,7-9,12-13,19H2,1-6H3,(H,34,38)
• InChIKey: MFQUCNVZEOOBAE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate (CID 156893911) is tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate?

The InChIKey is MFQUCNVZEOOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-31(2,3)22-14-16-24(17-15-22)35(29(39)25-19-26(37)36(25)30(40)41-32(4,5)6)27(21-11-10-18-33-20-21)28(38)34-23-12-8-7-9-13-23/h10-11,14-18,20,23,25,27H,7-9,12-13,19H2,1-6H3,(H,34,38).

What are the key properties of tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate?

tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate has a molecular weight of 562.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 156893911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).