N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide

C24H23BrCl2N2O4 — CID 59088575

IUPACN-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(Br)c(OC)c2ccccc2c1C(=O)N(C)C[C@@H](CC(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23BrCl2N2O4/c1-29(12-14(11-19(28)30)13-8-9-17(26)18(27)10-13)24(31)20-15-6-4-5-7-16(15)22(32-2)21(25)23(20)33-3/h4-10,14H,11-12H2,1-3H3,(H2,28,30)/t14-/m1/s1
InChIKeyLQAJPKRSPZJLGM-CQSZACIVSA-N
MW554.27 g/mol
LogP5.66
Rot. Bonds8

About N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide

N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 59088575) has the molecular formula C24H23BrCl2N2O4 and a molecular weight of 554.27 g/mol. Its IUPAC name is N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
PubChem CID59088575
Molecular FormulaC24H23BrCl2N2O4
Molecular Weight554.27 g/mol
Exact Mass552.02
IUPAC NameN-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(Br)c(OC)c2ccccc2c1C(=O)N(C)C[C@@H](CC(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23BrCl2N2O4/c1-29(12-14(11-19(28)30)13-8-9-17(26)18(27)10-13)24(31)20-15-6-4-5-7-16(15)22(32-2)21(25)23(20)33-3/h4-10,14H,11-12H2,1-3H3,(H2,28,30)/t14-/m1/s1
InChIKeyLQAJPKRSPZJLGM-CQSZACIVSA-N
XLogP5.66
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.27
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397033
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 42618833
N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide
CID 59883394
N-[2-(3,4-dichlorophenyl)butyl]-N-methylpyridine-2-carboxamide
CID 91216734
(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 59088573
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
CID 54492746

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide (CID 59088575) is N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide is COc1c(Br)c(OC)c2ccccc2c1C(=O)N(C)C[C@@H](CC(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is LQAJPKRSPZJLGM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O4/c1-29(12-14(11-19(28)30)13-8-9-17(26)18(27)10-13)24(31)20-15-6-4-5-7-16(15)22(32-2)21(25)23(20)33-3/h4-10,14H,11-12H2,1-3H3,(H2,28,30)/t14-/m1/s1.
What are the key properties of N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide?
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 554.27 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 59088575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).