(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C41H48ClF3N4O7S — CID 134283878

IUPAC(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1
InChIInChI=1S/C41H48ClF3N4O7S/c1-25(2)35(36(50)41(43,44)45)48-37(51)34-21-32(57(54,55)24-28-10-16-31(56-3)17-11-28)23-49(34)38(52)33(20-26-6-8-27(22-46)9-7-26)47-39(53)40(18-4-5-19-40)29-12-14-30(42)15-13-29/h6-17,25,32-35H,4-5,18-24,46H2,1-3H3,(H,47,53)(H,48,51)/t32-,33+,34+,35+/m1/s1
InChIKeyWPJQVFNXMFNPAC-KWRMZWAXSA-N
MW833.37 g/mol
LogP5.20
Rot. Bonds15

About (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283878) has the molecular formula C41H48ClF3N4O7S and a molecular weight of 833.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134283878
Molecular FormulaC41H48ClF3N4O7S
Molecular Weight833.37 g/mol
Exact Mass832.29
IUPAC Name(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1
InChIInChI=1S/C41H48ClF3N4O7S/c1-25(2)35(36(50)41(43,44)45)48-37(51)34-21-32(57(54,55)24-28-10-16-31(56-3)17-11-28)23-49(34)38(52)33(20-26-6-8-27(22-46)9-7-26)47-39(53)40(18-4-5-19-40)29-12-14-30(42)15-13-29/h6-17,25,32-35H,4-5,18-24,46H2,1-3H3,(H,47,53)(H,48,51)/t32-,33+,34+,35+/m1/s1
InChIKeyWPJQVFNXMFNPAC-KWRMZWAXSA-N
XLogP5.20
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.37
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 134283877
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
(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 138725994
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
tert-butyl N-[[4-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
CID 134283921
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 134283893
1-(4-chlorophenyl)-N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
CID 137365724
(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 138725898
methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 134295993
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate
CID 160795548

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283878) is (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is WPJQVFNXMFNPAC-KWRMZWAXSA-N. The full InChI is InChI=1S/C41H48ClF3N4O7S/c1-25(2)35(36(50)41(43,44)45)48-37(51)34-21-32(57(54,55)24-28-10-16-31(56-3)17-11-28)23-49(34)38(52)33(20-26-6-8-27(22-46)9-7-26)47-39(53)40(18-4-5-19-40)29-12-14-30(42)15-13-29/h6-17,25,32-35H,4-5,18-24,46H2,1-3H3,(H,47,53)(H,48,51)/t32-,33+,34+,35+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 833.37 g/mol, XLogP of 5.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).