tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate

C38H42F6N4O7 — CID 137365738

About tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate (PubChem CID 137365738) has the molecular formula C38H42F6N4O7 and a molecular weight of 780.76 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate
• PubChem CID: 137365738
• Molecular Formula: C38H42F6N4O7
• Molecular Weight: 780.76 g/mol
• Exact Mass: 780.30
• IUPAC Name: tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C38H42F6N4O7/c1-21(2)29(31(49)38(42,43)44)47-34(52)30(24-14-16-27(54-6)17-15-24)48-33(51)28(46-32(50)25-8-7-9-26(19-25)37(39,40)41)18-22-10-12-23(13-11-22)20-45-35(53)55-36(3,4)5/h7-17,19,21,28-30H,18,20H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)(H,48,51)
• InChIKey: XSUFMLPVGVLFBK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate (CID 137365738) is tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate is COc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate?

The InChIKey is XSUFMLPVGVLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F6N4O7/c1-21(2)29(31(49)38(42,43)44)47-34(52)30(24-14-16-27(54-6)17-15-24)48-33(51)28(46-32(50)25-8-7-9-26(19-25)37(39,40)41)18-22-10-12-23(13-11-22)20-45-35(53)55-36(3,4)5/h7-17,19,21,28-30H,18,20H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)(H,48,51).

What are the key properties of tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate has a molecular weight of 780.76 g/mol, XLogP of 6.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 137365738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).