[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate

C39H41N3O4S — CID 91253398

About [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate

[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate (PubChem CID 91253398) has the molecular formula C39H41N3O4S and a molecular weight of 647.84 g/mol. Its IUPAC name is [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
• PubChem CID: 91253398
• Molecular Formula: C39H41N3O4S
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.28
• IUPAC Name: [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(Cc1ccc(-c2ccccc2)cc1)C(=O)OC(Cc1ccc(-c2ccccc2)cc1)c1cncs1
• InChI: InChI=1S/C39H41N3O4S/c1-39(2,3)46-37(43)41-23-10-24-42(27-30-17-21-34(22-18-30)32-13-8-5-9-14-32)38(44)45-35(36-26-40-28-47-36)25-29-15-19-33(20-16-29)31-11-6-4-7-12-31/h4-9,11-22,26,28,35H,10,23-25,27H2,1-3H3,(H,41,43)
• InChIKey: UGIZOXCIDVMZMU-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The IUPAC name of [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate (CID 91253398) is [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate.

What is the SMILES notation for [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The canonical SMILES for [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1ccc(-c2ccccc2)cc1)C(=O)OC(Cc1ccc(-c2ccccc2)cc1)c1cncs1.

What is the InChIKey of [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The InChIKey is UGIZOXCIDVMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O4S/c1-39(2,3)46-37(43)41-23-10-24-42(27-30-17-21-34(22-18-30)32-13-8-5-9-14-32)38(44)45-35(36-26-40-28-47-36)25-29-15-19-33(20-16-29)31-11-6-4-7-12-31/h4-9,11-22,26,28,35H,10,23-25,27H2,1-3H3,(H,41,43).

What are the key properties of [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate has a molecular weight of 647.84 g/mol, XLogP of 9.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 91253398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).