N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C29H32F2N4O5S — CID 71209563

IUPACN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2sc(C)nc2C)cc1
InChIInChI=1S/C29H32F2N4O5S/c1-17-25(41-18(2)33-17)27(38)34-22(13-19-7-5-4-6-8-19)24(36)28(39)35-16-29(30,31)14-23(35)26(37)32-15-20-9-11-21(40-3)12-10-20/h4-12,22-24,36H,13-16H2,1-3H3,(H,32,37)(H,34,38)/t22-,23-,24-/m0/s1
InChIKeyHQGKCKRCXZQSRL-HJOGWXRNSA-N
MW586.66 g/mol
LogP3.02
Rot. Bonds10

About N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 71209563) has the molecular formula C29H32F2N4O5S and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID71209563
Molecular FormulaC29H32F2N4O5S
Molecular Weight586.66 g/mol
Exact Mass586.21
IUPAC NameN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2sc(C)nc2C)cc1
InChIInChI=1S/C29H32F2N4O5S/c1-17-25(41-18(2)33-17)27(38)34-22(13-19-7-5-4-6-8-19)24(36)28(39)35-16-29(30,31)14-23(35)26(37)32-15-20-9-11-21(40-3)12-10-20/h4-12,22-24,36H,13-16H2,1-3H3,(H,32,37)(H,34,38)/t22-,23-,24-/m0/s1
InChIKeyHQGKCKRCXZQSRL-HJOGWXRNSA-N
XLogP3.02
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 89373342
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 58682217
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
N-[4-[4,4-difluoro-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 21042883
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682103
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 21043003
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114
N-[4-[4,4-difluoro-2-(propylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 21042901
3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 514785
N-[4-[2-[(2-chlorophenyl)methylcarbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 21042862
1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 21042336
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 71209563) is N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2sc(C)nc2C)cc1.
What is the InChIKey of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is HQGKCKRCXZQSRL-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H32F2N4O5S/c1-17-25(41-18(2)33-17)27(38)34-22(13-19-7-5-4-6-8-19)24(36)28(39)35-16-29(30,31)14-23(35)26(37)32-15-20-9-11-21(40-3)12-10-20/h4-12,22-24,36H,13-16H2,1-3H3,(H,32,37)(H,34,38)/t22-,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 586.66 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71209563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).