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

C24H26F2N4O4S — CID 89373342

IUPACN-[(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
SMILESC#CCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1sc(C)nc1C
InChIInChI=1S/C24H26F2N4O4S/c1-4-10-27-21(32)18-12-24(25,26)13-30(18)23(34)19(31)17(11-16-8-6-5-7-9-16)29-22(33)20-14(2)28-15(3)35-20/h1,5-9,17-19,31H,10-13H2,2-3H3,(H,27,32)(H,29,33)/t17-,18-,19-/m0/s1
InChIKeyMCMGQQAJZYHTIG-FHWLQOOXSA-N
MW504.56 g/mol
LogP1.45
Rot. Bonds8

About 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

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 (PubChem CID 89373342) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89373342
Molecular FormulaC24H26F2N4O4S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC NameN-[(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
SMILESC#CCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1sc(C)nc1C
InChIInChI=1S/C24H26F2N4O4S/c1-4-10-27-21(32)18-12-24(25,26)13-30(18)23(34)19(31)17(11-16-8-6-5-7-9-16)29-22(33)20-14(2)28-15(3)35-20/h1,5-9,17-19,31H,10-13H2,2-3H3,(H,27,32)(H,29,33)/t17-,18-,19-/m0/s1
InChIKeyMCMGQQAJZYHTIG-FHWLQOOXSA-N
XLogP1.45
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1sc(C)nc1C.
What is the InChIKey of 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?
The InChIKey is MCMGQQAJZYHTIG-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-4-10-27-21(32)18-12-24(25,26)13-30(18)23(34)19(31)17(11-16-8-6-5-7-9-16)29-22(33)20-14(2)28-15(3)35-20/h1,5-9,17-19,31H,10-13H2,2-3H3,(H,27,32)(H,29,33)/t17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.56 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).