tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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

C46H56ClF3N4O9S — CID 134283936

About tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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 134283936) has the molecular formula C46H56ClF3N4O9S and a molecular weight of 933.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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: 134283936
• Molecular Formula: C46H56ClF3N4O9S
• Molecular Weight: 933.49 g/mol
• Exact Mass: 932.34
• IUPAC Name: tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1
• InChI: InChI=1S/C46H56ClF3N4O9S/c1-28(2)38(39(55)46(48,49)50)53-40(56)37-24-35(64(60,61)27-31-13-19-34(62-6)20-14-31)26-54(37)41(57)36(23-29-9-11-30(12-10-29)25-51-43(59)63-44(3,4)5)52-42(58)45(21-7-8-22-45)32-15-17-33(47)18-16-32/h9-20,28,35-38H,7-8,21-27H2,1-6H3,(H,51,59)(H,52,58)(H,53,56)/t35-,36?,37+,38?/m1/s1
• InChIKey: FKDKWTYTULXXLX-YMXWMDDXSA-N
• XLogP: 6.77
• TPSA: 177.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.49
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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 134283936) is tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1.

What is the InChIKey of tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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 FKDKWTYTULXXLX-YMXWMDDXSA-N. The full InChI is InChI=1S/C46H56ClF3N4O9S/c1-28(2)38(39(55)46(48,49)50)53-40(56)37-24-35(64(60,61)27-31-13-19-34(62-6)20-14-31)26-54(37)41(57)36(23-29-9-11-30(12-10-29)25-51-43(59)63-44(3,4)5)52-42(58)45(21-7-8-22-45)32-15-17-33(47)18-16-32/h9-20,28,35-38H,7-8,21-27H2,1-6H3,(H,51,59)(H,52,58)(H,53,56)/t35-,36?,37+,38?/m1/s1.

What are the key properties of tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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 933.49 g/mol, XLogP of 6.77, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]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 134283936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).