1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate

C36H44N4O6S — CID 164866100

About 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate

1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate (PubChem CID 164866100) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
• PubChem CID: 164866100
• Molecular Formula: C36H44N4O6S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.30
• IUPAC Name: 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
• SMILES: CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CN(C(=O)OC(C)OC(=O)C5CCCCC5)C4)ccc3C)c2)s1
• InChI: InChI=1S/C36H44N4O6S/c1-22-13-14-29(39-30-20-40(21-30)36(44)46-25(4)45-35(43)26-9-6-5-7-10-26)18-32(22)34(42)38-23(2)27-11-8-12-28(17-27)33-16-15-31(47-33)19-37-24(3)41/h8,11-18,23,25-26,30,39H,5-7,9-10,19-21H2,1-4H3,(H,37,41)(H,38,42)/t23-,25?/m1/s1
• InChIKey: NNCZXHKQFNELGV-XQZUBTRRSA-N
• XLogP: 6.55
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

The IUPAC name of 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate (CID 164866100) is 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate.

What is the SMILES notation for 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

The canonical SMILES for 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate is CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CN(C(=O)OC(C)OC(=O)C5CCCCC5)C4)ccc3C)c2)s1.

What is the InChIKey of 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

The InChIKey is NNCZXHKQFNELGV-XQZUBTRRSA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-22-13-14-29(39-30-20-40(21-30)36(44)46-25(4)45-35(43)26-9-6-5-7-10-26)18-32(22)34(42)38-23(2)27-11-8-12-28(17-27)33-16-15-31(47-33)19-37-24(3)41/h8,11-18,23,25-26,30,39H,5-7,9-10,19-21H2,1-4H3,(H,37,41)(H,38,42)/t23-,25?/m1/s1.

What are the key properties of 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate is sourced from PubChem (CID 164866100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).