tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H41N3O4S — CID 18058949

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058949) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058949
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H41N3O4S/c1-8-21(4)32(27(34)24(18-37)31-28(35)36-29(5,6)7)25(23-16-19(2)14-15-20(23)3)26(33)30-17-22-12-10-9-11-13-22/h9-16,21,24-25,37H,8,17-18H2,1-7H3,(H,30,33)(H,31,35)
• InChIKey: AKHFCYSSMKQLIX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.11
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-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058949) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCC(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is AKHFCYSSMKQLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-8-21(4)32(27(34)24(18-37)31-28(35)36-29(5,6)7)25(23-16-19(2)14-15-20(23)3)26(33)30-17-22-12-10-9-11-13-22/h9-16,21,24-25,37H,8,17-18H2,1-7H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 527.73 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).