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

C31H38N4O6S — CID 175070937

IUPAC2-[(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
SMILESCc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(CC(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C31H38N4O6S/c1-20-26(28(38)39)42-29(32-20)35-17-8-11-24(35)27(37)33-23-14-12-21(13-15-23)16-18-34(30(40)41-31(2,3)4)19-25(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,24-25,36H,8,11,16-19H2,1-4H3,(H,33,37)(H,38,39)/t24-,25?/m0/s1
InChIKeyNXIKLUXUMKOGEI-SKCDSABHSA-N
MW594.73 g/mol
LogP5.27
Rot. Bonds10

About 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

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 (PubChem CID 175070937) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175070937
Molecular FormulaC31H38N4O6S
Molecular Weight594.73 g/mol
Exact Mass594.25
IUPAC Name2-[(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
SMILESCc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(CC(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C31H38N4O6S/c1-20-26(28(38)39)42-29(32-20)35-17-8-11-24(35)27(37)33-23-14-12-21(13-15-23)16-18-34(30(40)41-31(2,3)4)19-25(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,24-25,36H,8,11,16-19H2,1-4H3,(H,33,37)(H,38,39)/t24-,25?/m0/s1
InChIKeyNXIKLUXUMKOGEI-SKCDSABHSA-N
XLogP5.27
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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 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
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192415
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 86598960
tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
CID 139753750
2-[4-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]phenyl]ethyl carbamate
CID 174952449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CCC[C@H]2C(=O)Nc2ccc(CCN(CC(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is NXIKLUXUMKOGEI-SKCDSABHSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-20-26(28(38)39)42-29(32-20)35-17-8-11-24(35)27(37)33-23-14-12-21(13-15-23)16-18-34(30(40)41-31(2,3)4)19-25(36)22-9-6-5-7-10-22/h5-7,9-10,12-15,24-25,36H,8,11,16-19H2,1-4H3,(H,33,37)(H,38,39)/t24-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.73 g/mol, XLogP of 5.27, 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-[(2-hydroxy-2-phenylethyl)-[(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 175070937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).