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

C26H43N3O4S — CID 18058600

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

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058600) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058600
• Molecular Formula: C26H43N3O4S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.30
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1C)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O4S/c1-8-10-14-27-23(30)22(20-13-12-18(3)16-19(20)4)29(15-11-9-2)24(31)21(17-34)28-25(32)33-26(5,6)7/h12-13,16,21-22,34H,8-11,14-15,17H2,1-7H3,(H,27,30)(H,28,32)
• InChIKey: WJBHPWRQCQVSFN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058600) is tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1C)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C.

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

The InChIKey is WJBHPWRQCQVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-8-10-14-27-23(30)22(20-13-12-18(3)16-19(20)4)29(15-11-9-2)24(31)21(17-34)28-25(32)33-26(5,6)7/h12-13,16,21-22,34H,8-11,14-15,17H2,1-7H3,(H,27,30)(H,28,32).

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

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).