5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide

C28H31F2N3O4 — CID 58802380

IUPAC5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)ccc2O)c1
InChIInChI=1S/C28H31F2N3O4/c1-3-18-5-4-6-19(9-18)15-31-16-27(36)25(12-20-10-21(29)13-22(30)11-20)33-28(37)24-14-23(32-17(2)34)7-8-26(24)35/h4-11,13-14,25,27,31,35-36H,3,12,15-16H2,1-2H3,(H,32,34)(H,33,37)/t25-,27+/m1/s1
InChIKeyZJQZKSTVQSZSGD-VPUSJEBWSA-N
MW511.57 g/mol
LogP3.68
Rot. Bonds11

About 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide

5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide (PubChem CID 58802380) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
PubChem CID58802380
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Name5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)ccc2O)c1
InChIInChI=1S/C28H31F2N3O4/c1-3-18-5-4-6-19(9-18)15-31-16-27(36)25(12-20-10-21(29)13-22(30)11-20)33-28(37)24-14-23(32-17(2)34)7-8-26(24)35/h4-11,13-14,25,27,31,35-36H,3,12,15-16H2,1-2H3,(H,32,34)(H,33,37)/t25-,27+/m1/s1
InChIKeyZJQZKSTVQSZSGD-VPUSJEBWSA-N
XLogP3.68
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
CID 68607833
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 68833172
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide (CID 58802380) is 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)ccc2O)c1.
What is the InChIKey of 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide?
The InChIKey is ZJQZKSTVQSZSGD-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-3-18-5-4-6-19(9-18)15-31-16-27(36)25(12-20-10-21(29)13-22(30)11-20)33-28(37)24-14-23(32-17(2)34)7-8-26(24)35/h4-11,13-14,25,27,31,35-36H,3,12,15-16H2,1-2H3,(H,32,34)(H,33,37)/t25-,27+/m1/s1.
What are the key properties of 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide?
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide has a molecular weight of 511.57 g/mol, XLogP of 3.68, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 58802380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).