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

C33H46N4O5 — CID 156893141

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

tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 156893141) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate
• PubChem CID: 156893141
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CO)C1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C33H46N4O5/c1-32(2,3)24-14-16-26(17-15-24)37(30(40)28-23(21-38)20-36(28)31(41)42-33(4,5)6)27(22-11-10-18-34-19-22)29(39)35-25-12-8-7-9-13-25/h10-11,14-19,23,25,27-28,38H,7-9,12-13,20-21H2,1-6H3,(H,35,39)
• InChIKey: UTMAPQCGDDGWSC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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]-3-(hydroxymethyl)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate (CID 156893141) is tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)C1C(=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]-3-(hydroxymethyl)azetidine-1-carboxylate?

The InChIKey is UTMAPQCGDDGWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-32(2,3)24-14-16-26(17-15-24)37(30(40)28-23(21-38)20-36(28)31(41)42-33(4,5)6)27(22-11-10-18-34-19-22)29(39)35-25-12-8-7-9-13-25/h10-11,14-19,23,25,27-28,38H,7-9,12-13,20-21H2,1-6H3,(H,35,39).

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

tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 578.75 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 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]-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 156893141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).