N-[(2S,3S)-4-[(2S)-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

C27H29F2N5O5 — CID 58682338

IUPACN-[(2S,3S)-4-[(2S)-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
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37)/t20-,21-,23-/m0/s1
InChIKeyAXLNOWMVWVXPFS-FUDKSRODSA-N
MW541.56 g/mol
LogP1.94
Rot. Bonds9

About N-[(2S,3S)-4-[(2S)-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

N-[(2S,3S)-4-[(2S)-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 (PubChem CID 58682338) has the molecular formula C27H29F2N5O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(2S)-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.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(2S)-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
PubChem CID58682338
Molecular FormulaC27H29F2N5O5
Molecular Weight541.56 g/mol
Exact Mass541.21
IUPAC NameN-[(2S,3S)-4-[(2S)-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
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37)/t20-,21-,23-/m0/s1
InChIKeyAXLNOWMVWVXPFS-FUDKSRODSA-N
XLogP1.94
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(2S)-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?
The IUPAC name of N-[(2S,3S)-4-[(2S)-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 58682338) is N-[(2S,3S)-4-[(2S)-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.
What is the SMILES notation for N-[(2S,3S)-4-[(2S)-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?
The canonical SMILES for N-[(2S,3S)-4-[(2S)-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 is Cc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1.
What is the InChIKey of N-[(2S,3S)-4-[(2S)-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?
The InChIKey is AXLNOWMVWVXPFS-FUDKSRODSA-N. The full InChI is InChI=1S/C27H29F2N5O5/c1-16-22(17(2)39-33-16)25(37)32-20(11-18-7-4-3-5-8-18)23(35)26(38)34-15-27(28,29)12-21(34)24(36)31-14-19-9-6-10-30-13-19/h3-10,13,20-21,23,35H,11-12,14-15H2,1-2H3,(H,31,36)(H,32,37)/t20-,21-,23-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(2S)-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?
N-[(2S,3S)-4-[(2S)-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 has a molecular weight of 541.56 g/mol, XLogP of 1.94, 9 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-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).