N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C26H29F2N3O5 — CID 162598877

IUPACN-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C21C
InChIInChI=1S/C26H29F2N3O5/c1-4-31-24(36)21-25(31,3)26(27,28)14-30(21)23(35)20(33)18(13-16-9-6-5-7-10-16)29-22(34)17-11-8-12-19(32)15(17)2/h5-12,18,20-21,32-33H,4,13-14H2,1-3H3,(H,29,34)/t18-,20-,21+,25?/m0/s1
InChIKeyHXVIQUGYANMGEX-WVFPXGGQSA-N
MW501.53 g/mol
LogP1.87
Rot. Bonds7

About N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 162598877) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
PubChem CID162598877
Molecular FormulaC26H29F2N3O5
Molecular Weight501.53 g/mol
Exact Mass501.21
IUPAC NameN-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C21C
InChIInChI=1S/C26H29F2N3O5/c1-4-31-24(36)21-25(31,3)26(27,28)14-30(21)23(35)20(33)18(13-16-9-6-5-7-10-16)29-22(34)17-11-8-12-19(32)15(17)2/h5-12,18,20-21,32-33H,4,13-14H2,1-3H3,(H,29,34)/t18-,20-,21+,25?/m0/s1
InChIKeyHXVIQUGYANMGEX-WVFPXGGQSA-N
XLogP1.87
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide with MolForge

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Related Compounds

N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163822740
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142194740
3-hydroxy-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-hydroxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788596
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
CID 163585952
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69425184
3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 148898330
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,3-dimethylbenzamide
CID 58788534
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 58682387

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 162598877) is N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is CCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C21C.
What is the InChIKey of N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The InChIKey is HXVIQUGYANMGEX-WVFPXGGQSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-4-31-24(36)21-25(31,3)26(27,28)14-30(21)23(35)20(33)18(13-16-9-6-5-7-10-16)29-22(34)17-11-8-12-19(32)15(17)2/h5-12,18,20-21,32-33H,4,13-14H2,1-3H3,(H,29,34)/t18-,20-,21+,25?/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 501.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 162598877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).