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

C31H36N4O6S — CID 164866060

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

1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate (PubChem CID 164866060) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
• PubChem CID: 164866060
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 1-acetyloxyethyl 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(C)=O)C4)ccc3C)c2)s1
• InChI: InChI=1S/C31H36N4O6S/c1-18-9-10-25(34-26-16-35(17-26)31(39)41-22(5)40-21(4)37)14-28(18)30(38)33-19(2)23-7-6-8-24(13-23)29-12-11-27(42-29)15-32-20(3)36/h6-14,19,22,26,34H,15-17H2,1-5H3,(H,32,36)(H,33,38)/t19-,22?/m1/s1
• InChIKey: XVDILXRWRKZQSZ-LCQOSCCDSA-N
• XLogP: 4.99
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.99
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-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

The IUPAC name of 1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate (CID 164866060) is 1-acetyloxyethyl 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-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate?

The canonical SMILES for 1-acetyloxyethyl 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(C)=O)C4)ccc3C)c2)s1.

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

The InChIKey is XVDILXRWRKZQSZ-LCQOSCCDSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-18-9-10-25(34-26-16-35(17-26)31(39)41-22(5)40-21(4)37)14-28(18)30(38)33-19(2)23-7-6-8-24(13-23)29-12-11-27(42-29)15-32-20(3)36/h6-14,19,22,26,34H,15-17H2,1-5H3,(H,32,36)(H,33,38)/t19-,22?/m1/s1.

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

1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate is sourced from PubChem (CID 164866060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).