tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H39N3O4S — CID 18058979

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058979) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058979
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H39N3O4S/c1-5-6-13-18-31(26(33)23(20-36)30-27(34)35-28(2,3)4)24(22-16-11-8-12-17-22)25(32)29-19-21-14-9-7-10-15-21/h7-12,14-17,23-24,36H,5-6,13,18-20H2,1-4H3,(H,29,32)(H,30,34)
• InChIKey: SZHWDPHWMKLDLO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.89
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)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058979) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.

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

The InChIKey is SZHWDPHWMKLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-5-6-13-18-31(26(33)23(20-36)30-27(34)35-28(2,3)4)24(22-16-11-8-12-17-22)25(32)29-19-21-14-9-7-10-15-21/h7-12,14-17,23-24,36H,5-6,13,18-20H2,1-4H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 513.70 g/mol, XLogP of 4.89, 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-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).