tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H39N3O4S — CID 18058169

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058169) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058169
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C28H39N3O4S/c1-19-12-11-15-21(16-19)23(24(32)29-17-20-13-9-8-10-14-20)31(27(2,3)4)25(33)22(18-36)30-26(34)35-28(5,6)7/h8-16,22-23,36H,17-18H2,1-7H3,(H,29,32)(H,30,34)
• InChIKey: RTQAOUDSHWDRJF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.80
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-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058169) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is RTQAOUDSHWDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-19-12-11-15-21(16-19)23(24(32)29-17-20-13-9-8-10-14-20)31(27(2,3)4)25(33)22(18-36)30-26(34)35-28(5,6)7/h8-16,22-23,36H,17-18H2,1-7H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 513.70 g/mol, XLogP of 4.80, 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-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).