tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate

C41H50ClF3N4O7 — CID 137365836

About tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 137365836) has the molecular formula C41H50ClF3N4O7 and a molecular weight of 803.32 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
• PubChem CID: 137365836
• Molecular Formula: C41H50ClF3N4O7
• Molecular Weight: 803.32 g/mol
• Exact Mass: 802.33
• IUPAC Name: tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
• SMILES: COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C41H50ClF3N4O7/c1-23(2)32(27-13-17-29(42)18-14-27)37(52)47-31(21-25-9-11-26(12-10-25)22-46-39(54)56-40(5,6)7)36(51)49-34(28-15-19-30(55-8)20-16-28)38(53)48-33(24(3)4)35(50)41(43,44)45/h9-20,23-24,31-34H,21-22H2,1-8H3,(H,46,54)(H,47,52)(H,48,53)(H,49,51)/t31-,32+,33-,34-/m0/s1
• InChIKey: JSOHDKCTJLUICO-HWFRFQLBSA-N
• XLogP: 6.97
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.32
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate (CID 137365836) is tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?

The InChIKey is JSOHDKCTJLUICO-HWFRFQLBSA-N. The full InChI is InChI=1S/C41H50ClF3N4O7/c1-23(2)32(27-13-17-29(42)18-14-27)37(52)47-31(21-25-9-11-26(12-10-25)22-46-39(54)56-40(5,6)7)36(51)49-34(28-15-19-30(55-8)20-16-28)38(53)48-33(24(3)4)35(50)41(43,44)45/h9-20,23-24,31-34H,21-22H2,1-8H3,(H,46,54)(H,47,52)(H,48,53)(H,49,51)/t31-,32+,33-,34-/m0/s1.

What are the key properties of tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 803.32 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2S)-2-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 137365836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).