tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C32H39N3O4S — CID 18057796

About tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057796) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057796
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C32H39N3O4S/c1-20-10-8-11-21(2)27(20)28(29(36)33-24-17-16-22-12-6-7-13-23(22)18-24)35(25-14-9-15-25)30(37)26(19-40)34-31(38)39-32(3,4)5/h6-8,10-13,16-18,25-26,28,40H,9,14-15,19H2,1-5H3,(H,33,36)(H,34,38)
• InChIKey: VCTSCEXHHFGYQM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057796) is tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is VCTSCEXHHFGYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-20-10-8-11-21(2)27(20)28(29(36)33-24-17-16-22-12-6-7-13-23(22)18-24)35(25-14-9-15-25)30(37)26(19-40)34-31(38)39-32(3,4)5/h6-8,10-13,16-18,25-26,28,40H,9,14-15,19H2,1-5H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 561.75 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).