tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H39N3O5S — CID 18057814

About tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057814) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057814
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C29H39N3O5S/c1-18-10-11-19(2)23(16-18)25(26(33)30-20-12-14-22(36-6)15-13-20)32(21-8-7-9-21)27(34)24(17-38)31-28(35)37-29(3,4)5/h10-16,21,24-25,38H,7-9,17H2,1-6H3,(H,30,33)(H,31,35)
• InChIKey: JHWDMBHMBLDNRD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057814) is tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)cc1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is JHWDMBHMBLDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-18-10-11-19(2)23(16-18)25(26(33)30-20-12-14-22(36-6)15-13-20)32(21-8-7-9-21)27(34)24(17-38)31-28(35)37-29(3,4)5/h10-16,21,24-25,38H,7-9,17H2,1-6H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 541.71 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).