(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

C27H30ClF3N6O4S — CID 86763949

IUPAC(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C27H30ClF3N6O4S/c1-17(2)12-22(35-42(40,41)21-8-5-19(6-9-21)27(29,30)31)26(39)36-11-3-4-24(36)25(38)33-14-18-13-20(28)7-10-23(18)37-16-32-15-34-37/h5-10,13,15-17,22,24,35H,3-4,11-12,14H2,1-2H3,(H,33,38)/t22-,24-/m0/s1
InChIKeyHBCDNJPLICHHKA-UPVQGACJSA-N
MW627.09 g/mol
LogP3.94
Rot. Bonds10

About (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 86763949) has the molecular formula C27H30ClF3N6O4S and a molecular weight of 627.09 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID86763949
Molecular FormulaC27H30ClF3N6O4S
Molecular Weight627.09 g/mol
Exact Mass626.17
IUPAC Name(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C27H30ClF3N6O4S/c1-17(2)12-22(35-42(40,41)21-8-5-19(6-9-21)27(29,30)31)26(39)36-11-3-4-24(36)25(38)33-14-18-13-20(28)7-10-23(18)37-16-32-15-34-37/h5-10,13,15-17,22,24,35H,3-4,11-12,14H2,1-2H3,(H,33,38)/t22-,24-/m0/s1
InChIKeyHBCDNJPLICHHKA-UPVQGACJSA-N
XLogP3.94
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.09
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86763612
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86763834
(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 58760150
(2S)-N-[[5-chloro-2-(4H-imidazol-4-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(phenylsulfamoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86764609
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154149
(2S)-1-[2-(benzenesulfonamido)-4-methylpentanoyl]-N-[5-chloro-2-(1H-imidazol-5-yl)phenyl]-N-[methyl(nitroso)carbamoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 174807175

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide (CID 86763949) is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is HBCDNJPLICHHKA-UPVQGACJSA-N. The full InChI is InChI=1S/C27H30ClF3N6O4S/c1-17(2)12-22(35-42(40,41)21-8-5-19(6-9-21)27(29,30)31)26(39)36-11-3-4-24(36)25(38)33-14-18-13-20(28)7-10-23(18)37-16-32-15-34-37/h5-10,13,15-17,22,24,35H,3-4,11-12,14H2,1-2H3,(H,33,38)/t22-,24-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 627.09 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86763949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).