N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide

C27H33N3O5 — CID 68697897

IUPACN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC(C)(C)C(=O)c2ccc(OC)cc21
InChIInChI=1S/C27H33N3O5/c1-27(2)13-23(21-12-19(35-4)8-9-20(21)26(27)33)29-15-24(31)22(30-25(32)16-34-3)11-17-6-5-7-18(10-17)14-28/h5-10,12,22-24,29,31H,11,13,15-16H2,1-4H3,(H,30,32)/t22-,23-,24+/m0/s1
InChIKeyZNHPLLVKRFJFLT-KMDXXIMOSA-N
MW479.58 g/mol
LogP2.54
Rot. Bonds10

About N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide

N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide (PubChem CID 68697897) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide
PubChem CID68697897
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC(C)(C)C(=O)c2ccc(OC)cc21
InChIInChI=1S/C27H33N3O5/c1-27(2)13-23(21-12-19(35-4)8-9-20(21)26(27)33)29-15-24(31)22(30-25(32)16-34-3)11-17-6-5-7-18(10-17)14-28/h5-10,12,22-24,29,31H,11,13,15-16H2,1-4H3,(H,30,32)/t22-,23-,24+/m0/s1
InChIKeyZNHPLLVKRFJFLT-KMDXXIMOSA-N
XLogP2.54
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 66844852
3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69484858
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67270241
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]-2-methoxyacetamide
CID 154190970
N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154299621
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxyacetamide
CID 67270975
tert-butyl N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate
CID 20774405
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683
N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
CID 68696069
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide
CID 67269609

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide (CID 68697897) is N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC(C)(C)C(=O)c2ccc(OC)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide?
The InChIKey is ZNHPLLVKRFJFLT-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2)13-23(21-12-19(35-4)8-9-20(21)26(27)33)29-15-24(31)22(30-25(32)16-34-3)11-17-6-5-7-18(10-17)14-28/h5-10,12,22-24,29,31H,11,13,15-16H2,1-4H3,(H,30,32)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide?
N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide has a molecular weight of 479.58 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 68697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).