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

C25H39N3O4S — CID 18057758

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057758) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057758
• Molecular Formula: C25H39N3O4S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.27
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)c1C
• InChI: InChI=1S/C25H39N3O4S/c1-15(2)26-22(29)21(19-13-8-10-16(3)17(19)4)28(18-11-9-12-18)23(30)20(14-33)27-24(31)32-25(5,6)7/h8,10,13,15,18,20-21,33H,9,11-12,14H2,1-7H3,(H,26,29)(H,27,31)
• InChIKey: UYGZERCTHOFPLV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	4.07
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-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057758) is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CCC2)c1C.

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

The InChIKey is UYGZERCTHOFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-15(2)26-22(29)21(19-13-8-10-16(3)17(19)4)28(18-11-9-12-18)23(30)20(14-33)27-24(31)32-25(5,6)7/h8,10,13,15,18,20-21,33H,9,11-12,14H2,1-7H3,(H,26,29)(H,27,31).

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 477.67 g/mol, XLogP of 4.07, 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-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).