tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate

C35H39ClN4O5S — CID 87999423

About tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate

tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate (PubChem CID 87999423) has the molecular formula C35H39ClN4O5S and a molecular weight of 663.24 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate
• PubChem CID: 87999423
• Molecular Formula: C35H39ClN4O5S
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.23
• IUPAC Name: tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate
• SMILES: Cc1ccc(C(=O)Nc2ccc(N(CCc3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)c(-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C35H39ClN4O5S/c1-22-8-17-28(29(20-22)23-9-11-24(36)12-10-23)30(41)37-25-13-15-27(16-14-25)40(33(43)45-35(5,6)7)19-18-26-21-46-31(38-26)39-32(42)44-34(2,3)4/h8-17,20-21H,18-19H2,1-7H3,(H,37,41)(H,38,39,42)
• InChIKey: UMJBKEBKXLWATN-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate (CID 87999423) is tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate is Cc1ccc(C(=O)Nc2ccc(N(CCc3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)c(-c2ccc(Cl)cc2)c1.

What is the InChIKey of tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate?

The InChIKey is UMJBKEBKXLWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O5S/c1-22-8-17-28(29(20-22)23-9-11-24(36)12-10-23)30(41)37-25-13-15-27(16-14-25)40(33(43)45-35(5,6)7)19-18-26-21-46-31(38-26)39-32(42)44-34(2,3)4/h8-17,20-21H,18-19H2,1-7H3,(H,37,41)(H,38,39,42).

What are the key properties of tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate?

tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate has a molecular weight of 663.24 g/mol, XLogP of 9.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 87999423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).