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

C32H47N3O4S — CID 18060314

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

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060314) has the molecular formula C32H47N3O4S and a molecular weight of 569.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060314
• Molecular Formula: C32H47N3O4S
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.33
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
• InChI: InChI=1S/C32H47N3O4S/c1-7-8-9-10-14-19-35(30(37)27(22-40)34-31(38)39-32(4,5)6)28(26-18-17-23(2)20-24(26)3)29(36)33-21-25-15-12-11-13-16-25/h11-13,15-18,20,27-28,40H,7-10,14,19,21-22H2,1-6H3,(H,33,36)(H,34,38)
• InChIKey: AQNDXYQPAHIZAR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	6.28
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-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060314) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C.

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

The InChIKey is AQNDXYQPAHIZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4S/c1-7-8-9-10-14-19-35(30(37)27(22-40)34-31(38)39-32(4,5)6)28(26-18-17-23(2)20-24(26)3)29(36)33-21-25-15-12-11-13-16-25/h11-13,15-18,20,27-28,40H,7-10,14,19,21-22H2,1-6H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 569.81 g/mol, XLogP of 6.28, 14 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-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).