N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide

C26H35N3O5 — CID 46864660

IUPACN-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
SMILESCOc1ccccc1Nc1ccccc1C(=O)NC(CC(C)C)C(=O)N[C@H]1CC(C)(C)O[C@@H]1O
InChIInChI=1S/C26H35N3O5/c1-16(2)14-20(24(31)29-21-15-26(3,4)34-25(21)32)28-23(30)17-10-6-7-11-18(17)27-19-12-8-9-13-22(19)33-5/h6-13,16,20-21,25,27,32H,14-15H2,1-5H3,(H,28,30)(H,29,31)/t20?,21-,25-/m0/s1
InChIKeyMYDBHHJYYZVMBR-RMNROZGZSA-N
MW469.58 g/mol
LogP3.59
Rot. Bonds9

About N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide

N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide (PubChem CID 46864660) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide.

Molecular Properties

Compound NameN-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
PubChem CID46864660
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC NameN-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
SMILESCOc1ccccc1Nc1ccccc1C(=O)NC(CC(C)C)C(=O)N[C@H]1CC(C)(C)O[C@@H]1O
InChIInChI=1S/C26H35N3O5/c1-16(2)14-20(24(31)29-21-15-26(3,4)34-25(21)32)28-23(30)17-10-6-7-11-18(17)27-19-12-8-9-13-22(19)33-5/h6-13,16,20-21,25,27,32H,14-15H2,1-5H3,(H,28,30)(H,29,31)/t20?,21-,25-/m0/s1
InChIKeyMYDBHHJYYZVMBR-RMNROZGZSA-N
XLogP3.59
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide
CID 46892761
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46853770
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 112772360
2-methyl-N-[4-methyl-1-[(2-methylpiperidin-3-yl)amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 120577941
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-(methylamino)benzamide
CID 61376513
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969
4-chloro-N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 22444822

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide?
The IUPAC name of N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide (CID 46864660) is N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide.
What is the SMILES notation for N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide?
The canonical SMILES for N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide is COc1ccccc1Nc1ccccc1C(=O)NC(CC(C)C)C(=O)N[C@H]1CC(C)(C)O[C@@H]1O.
What is the InChIKey of N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide?
The InChIKey is MYDBHHJYYZVMBR-RMNROZGZSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16(2)14-20(24(31)29-21-15-26(3,4)34-25(21)32)28-23(30)17-10-6-7-11-18(17)27-19-12-8-9-13-22(19)33-5/h6-13,16,20-21,25,27,32H,14-15H2,1-5H3,(H,28,30)(H,29,31)/t20?,21-,25-/m0/s1.
What are the key properties of N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide?
N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide has a molecular weight of 469.58 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide is sourced from PubChem (CID 46864660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).