methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate

C26H24Cl2N2O5 — CID 58649594

IUPACmethyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
SMILESCOC(=O)CN(C[C@@H](CCO)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12
InChIInChI=1S/C26H24Cl2N2O5/c1-34-23(32)15-30(14-18(9-10-31)16-7-8-21(27)22(28)12-16)26(33)24-20-6-4-3-5-17(20)11-19(13-29)25(24)35-2/h3-8,11-12,18,31H,9-10,14-15H2,1-2H3/t18-/m1/s1
InChIKeyFBCHMKYKOKVORI-GOSISDBHSA-N
MW515.39 g/mol
LogP4.81
Rot. Bonds9

About methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate

methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate (PubChem CID 58649594) has the molecular formula C26H24Cl2N2O5 and a molecular weight of 515.39 g/mol. Its IUPAC name is methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
PubChem CID58649594
Molecular FormulaC26H24Cl2N2O5
Molecular Weight515.39 g/mol
Exact Mass514.11
IUPAC Namemethyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
SMILESCOC(=O)CN(C[C@@H](CCO)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12
InChIInChI=1S/C26H24Cl2N2O5/c1-34-23(32)15-30(14-18(9-10-31)16-7-8-21(27)22(28)12-16)26(33)24-20-6-4-3-5-17(20)11-19(13-29)25(24)35-2/h3-8,11-12,18,31H,9-10,14-15H2,1-2H3/t18-/m1/s1
InChIKeyFBCHMKYKOKVORI-GOSISDBHSA-N
XLogP4.81
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate with MolForge

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Related Compounds

ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
CID 142150769
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590
1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150757
1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150767
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 42618833
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
3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
CID 68883160
methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate
CID 21031225
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate?
The IUPAC name of methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate (CID 58649594) is methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate?
The canonical SMILES for methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate is COC(=O)CN(C[C@@H](CCO)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12.
What is the InChIKey of methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate?
The InChIKey is FBCHMKYKOKVORI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5/c1-34-23(32)15-30(14-18(9-10-31)16-7-8-21(27)22(28)12-16)26(33)24-20-6-4-3-5-17(20)11-19(13-29)25(24)35-2/h3-8,11-12,18,31H,9-10,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate?
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate has a molecular weight of 515.39 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate is sourced from PubChem (CID 58649594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).