tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate

C32H42ClFN4O6S — CID 156686111

About tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate

tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate (PubChem CID 156686111) has the molecular formula C32H42ClFN4O6S and a molecular weight of 665.23 g/mol. Its IUPAC name is tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate
• PubChem CID: 156686111
• Molecular Formula: C32H42ClFN4O6S
• Molecular Weight: 665.23 g/mol
• Exact Mass: 664.25
• IUPAC Name: tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate
• SMILES: CC(C)[C@@H]1CN1S(=O)(=O)N(CC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42ClFN4O6S/c1-21(2)27-19-36(27)45(42,43)37(31(41)44-32(3,4)5)20-28(39)38(24-15-11-12-22(34)18-24)29(25-16-9-10-17-26(25)33)30(40)35-23-13-7-6-8-14-23/h9-12,15-18,21,23,27,29H,6-8,13-14,19-20H2,1-5H3,(H,35,40)/t27-,29-,36?/m0/s1
• InChIKey: CJWRAELEQYBXGY-UNLLHXLGSA-N
• XLogP: 5.82
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.23
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate?

The IUPAC name of tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate (CID 156686111) is tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate?

The canonical SMILES for tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate is CC(C)[C@@H]1CN1S(=O)(=O)N(CC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate?

The InChIKey is CJWRAELEQYBXGY-UNLLHXLGSA-N. The full InChI is InChI=1S/C32H42ClFN4O6S/c1-21(2)27-19-36(27)45(42,43)37(31(41)44-32(3,4)5)20-28(39)38(24-15-11-12-22(34)18-24)29(25-16-9-10-17-26(25)33)30(40)35-23-13-7-6-8-14-23/h9-12,15-18,21,23,27,29H,6-8,13-14,19-20H2,1-5H3,(H,35,40)/t27-,29-,36?/m0/s1.

What are the key properties of tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate?

tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate has a molecular weight of 665.23 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 156686111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).