tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate

C41H48ClF3N4O9S — CID 138725899

About tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 138725899) has the molecular formula C41H48ClF3N4O9S and a molecular weight of 865.37 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
• PubChem CID: 138725899
• Molecular Formula: C41H48ClF3N4O9S
• Molecular Weight: 865.37 g/mol
• Exact Mass: 864.28
• IUPAC Name: tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)c3cccc(Cl)c3)C2)cc1
• InChI: InChI=1S/C41H48ClF3N4O9S/c1-24(2)34(35(50)41(43,44)45)48-37(52)33-20-31(59(55,56)23-27-14-16-30(57-6)17-15-27)22-49(33)38(53)32(47-36(51)28-8-7-9-29(42)19-28)18-25-10-12-26(13-11-25)21-46-39(54)58-40(3,4)5/h7-17,19,24,31-34H,18,20-23H2,1-6H3,(H,46,54)(H,47,51)(H,48,52)/t31-,32+,33+,34?/m1/s1
• InChIKey: KDDYRZZLALLCIW-ZOXSQNGMSA-N
• XLogP: 5.57
• TPSA: 177.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate (CID 138725899) is tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)c3cccc(Cl)c3)C2)cc1.

What is the InChIKey of tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The InChIKey is KDDYRZZLALLCIW-ZOXSQNGMSA-N. The full InChI is InChI=1S/C41H48ClF3N4O9S/c1-24(2)34(35(50)41(43,44)45)48-37(52)33-20-31(59(55,56)23-27-14-16-30(57-6)17-15-27)22-49(33)38(53)32(47-36(51)28-8-7-9-29(42)19-28)18-25-10-12-26(13-11-25)21-46-39(54)58-40(3,4)5/h7-17,19,24,31-34H,18,20-23H2,1-6H3,(H,46,54)(H,47,51)(H,48,52)/t31-,32+,33+,34?/m1/s1.

What are the key properties of tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 865.37 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138725899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).