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

C36H40ClF3N4O7S — CID 134283883

IUPAC(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C36H40ClF3N4O7S/c1-21(2)31(32(45)36(38,39)40)43-34(47)30-17-28(52(49,50)20-24-11-13-27(51-3)14-12-24)19-44(30)35(48)29(15-22-7-9-23(18-41)10-8-22)42-33(46)25-5-4-6-26(37)16-25/h4-14,16,21,28-31H,15,17-20,41H2,1-3H3,(H,42,46)(H,43,47)/t28-,29+,30+,31+/m1/s1
InChIKeyJGCFZYAMPHVXGV-BHSUFKTOSA-N
MW765.25 g/mol
LogP4.01
Rot. Bonds14

About (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283883) has the molecular formula C36H40ClF3N4O7S and a molecular weight of 765.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134283883
Molecular FormulaC36H40ClF3N4O7S
Molecular Weight765.25 g/mol
Exact Mass764.23
IUPAC Name(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C36H40ClF3N4O7S/c1-21(2)31(32(45)36(38,39)40)43-34(47)30-17-28(52(49,50)20-24-11-13-27(51-3)14-12-24)19-44(30)35(48)29(15-22-7-9-23(18-41)10-8-22)42-33(46)25-5-4-6-26(37)16-25/h4-14,16,21,28-31H,15,17-20,41H2,1-3H3,(H,42,46)(H,43,47)/t28-,29+,30+,31+/m1/s1
InChIKeyJGCFZYAMPHVXGV-BHSUFKTOSA-N
XLogP4.01
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.25
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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

US10870623, Example 9
CID 134283903
US10870623, Example 8
CID 134283921
US11001555, Example 6
CID 134283950
US11001555, Example 5
CID 134283967
US11001555, Example 7
CID 134283968
US11001555, Example 2
CID 134283985
US11014963, Example 165
CID 137365788
US11001555, Example 13
CID 138720760
US10870623, Example 21
CID 134283867
CID 134283868
CID 134283868
US10870623, Example 3
CID 134283873
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283883) is (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is JGCFZYAMPHVXGV-BHSUFKTOSA-N. The full InChI is InChI=1S/C36H40ClF3N4O7S/c1-21(2)31(32(45)36(38,39)40)43-34(47)30-17-28(52(49,50)20-24-11-13-27(51-3)14-12-24)19-44(30)35(48)29(15-22-7-9-23(18-41)10-8-22)42-33(46)25-5-4-6-26(37)16-25/h4-14,16,21,28-31H,15,17-20,41H2,1-3H3,(H,42,46)(H,43,47)/t28-,29+,30+,31+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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 765.25 g/mol, XLogP of 4.01, 14 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-[(3-chlorobenzoyl)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 134283883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).