tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C31H51N3O4S — CID 18060268

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060268) has the molecular formula C31H51N3O4S and a molecular weight of 561.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060268
• Molecular Formula: C31H51N3O4S
• Molecular Weight: 561.83 g/mol
• Exact Mass: 561.36
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-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)NC1CCCCC1)c1ccc(CC)cc1
• InChI: InChI=1S/C31H51N3O4S/c1-6-8-9-10-14-21-34(29(36)26(22-39)33-30(37)38-31(3,4)5)27(24-19-17-23(7-2)18-20-24)28(35)32-25-15-12-11-13-16-25/h17-20,25-27,39H,6-16,21-22H2,1-5H3,(H,32,35)(H,33,37)
• InChIKey: VGWUHJSLQZUQQZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.83
LogP ≤ 5	6.36
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-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060268) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-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)NC1CCCCC1)c1ccc(CC)cc1.

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

The InChIKey is VGWUHJSLQZUQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4S/c1-6-8-9-10-14-21-34(29(36)26(22-39)33-30(37)38-31(3,4)5)27(24-19-17-23(7-2)18-20-24)28(35)32-25-15-12-11-13-16-25/h17-20,25-27,39H,6-16,21-22H2,1-5H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 561.83 g/mol, XLogP of 6.36, 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-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).