2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C31H37ClN4O6S — CID 175076798

IUPAC2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C31H37ClN4O6S/c1-19-26(28(39)40)43-29(33-19)36-15-6-9-24(36)27(38)34-23-12-10-20(11-13-23)14-16-35(30(41)42-31(2,3)4)18-25(37)21-7-5-8-22(32)17-21/h5,7-8,10-13,17,24-25,37H,6,9,14-16,18H2,1-4H3,(H,34,38)(H,39,40)/t24-,25-/m0/s1
InChIKeyWFURCQXPUFGKAB-DQEYMECFSA-N
MW629.18 g/mol
LogP5.92
Rot. Bonds10

About 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 175076798) has the molecular formula C31H37ClN4O6S and a molecular weight of 629.18 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID175076798
Molecular FormulaC31H37ClN4O6S
Molecular Weight629.18 g/mol
Exact Mass628.21
IUPAC Name2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C31H37ClN4O6S/c1-19-26(28(39)40)43-29(33-19)36-15-6-9-24(36)27(38)34-23-12-10-20(11-13-23)14-16-35(30(41)42-31(2,3)4)18-25(37)21-7-5-8-22(32)17-21/h5,7-8,10-13,17,24-25,37H,6,9,14-16,18H2,1-4H3,(H,34,38)(H,39,40)/t24-,25-/m0/s1
InChIKeyWFURCQXPUFGKAB-DQEYMECFSA-N
XLogP5.92
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(2S)-2-[[4-[2-[(2-hydroxy-2-phenylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 175070937
(4-nitrophenyl) (2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 175034784
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 46192553
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 175609491
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192551
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 175076798) is 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WFURCQXPUFGKAB-DQEYMECFSA-N. The full InChI is InChI=1S/C31H37ClN4O6S/c1-19-26(28(39)40)43-29(33-19)36-15-6-9-24(36)27(38)34-23-12-10-20(11-13-23)14-16-35(30(41)42-31(2,3)4)18-25(37)21-7-5-8-22(32)17-21/h5,7-8,10-13,17,24-25,37H,6,9,14-16,18H2,1-4H3,(H,34,38)(H,39,40)/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 629.18 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175076798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).