(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C28H35ClN6O4 — CID 174309414

IUPAC(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ccncc3Cl)cc2)C(C)C)nn1
InChIInChI=1S/C28H35ClN6O4/c1-16(2)23-14-35(33-32-23)26(17(3)4)28(39)34-13-20(37)11-25(34)27(38)31-24(15-36)19-7-5-18(6-8-19)21-9-10-30-12-22(21)29/h5-10,12,14,16-17,20,24-26,36-37H,11,13,15H2,1-4H3,(H,31,38)/t20-,24+,25+,26+/m1/s1
InChIKeyMMLCKEVKYIAPEH-CHQQOIJLSA-N
MW555.08 g/mol
LogP3.13
Rot. Bonds9

About (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 174309414) has the molecular formula C28H35ClN6O4 and a molecular weight of 555.08 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID174309414
Molecular FormulaC28H35ClN6O4
Molecular Weight555.08 g/mol
Exact Mass554.24
IUPAC Name(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ccncc3Cl)cc2)C(C)C)nn1
InChIInChI=1S/C28H35ClN6O4/c1-16(2)23-14-35(33-32-23)26(17(3)4)28(39)34-13-20(37)11-25(34)27(38)31-24(15-36)19-7-5-18(6-8-19)21-9-10-30-12-22(21)29/h5-10,12,14,16-17,20,24-26,36-37H,11,13,15H2,1-4H3,(H,31,38)/t20-,24+,25+,26+/m1/s1
InChIKeyMMLCKEVKYIAPEH-CHQQOIJLSA-N
XLogP3.13
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170954847
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309415
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309254
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955068
(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178069165
(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177281875
1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid
CID 177224355
(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170955162
(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955810
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 174309414) is (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ccncc3Cl)cc2)C(C)C)nn1.
What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MMLCKEVKYIAPEH-CHQQOIJLSA-N. The full InChI is InChI=1S/C28H35ClN6O4/c1-16(2)23-14-35(33-32-23)26(17(3)4)28(39)34-13-20(37)11-25(34)27(38)31-24(15-36)19-7-5-18(6-8-19)21-9-10-30-12-22(21)29/h5-10,12,14,16-17,20,24-26,36-37H,11,13,15H2,1-4H3,(H,31,38)/t20-,24+,25+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 555.08 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174309414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).