ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate

C26H25N3O6S — CID 86715408

IUPACethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
SMILESCCOC(=O)C[C@](O)(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H25N3O6S/c1-3-35-24(30)15-26(32,21-12-11-18-13-20(25(31)27-2)10-9-19(18)14-21)23-16-29(17-28-23)36(33,34)22-7-5-4-6-8-22/h4-14,16-17,32H,3,15H2,1-2H3,(H,27,31)/t26-/m0/s1
InChIKeyUCRBITYBYPQCMA-SANMLTNESA-N
MW507.57 g/mol
LogP2.82
Rot. Bonds8

About ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate

ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate (PubChem CID 86715408) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
PubChem CID86715408
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Nameethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
SMILESCCOC(=O)C[C@](O)(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H25N3O6S/c1-3-35-24(30)15-26(32,21-12-11-18-13-20(25(31)27-2)10-9-19(18)14-21)23-16-29(17-28-23)36(33,34)22-7-5-4-6-8-22/h4-14,16-17,32H,3,15H2,1-2H3,(H,27,31)/t26-/m0/s1
InChIKeyUCRBITYBYPQCMA-SANMLTNESA-N
XLogP2.82
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-methylimidazol-4-yl)propanoate
CID 59168928
propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 57465811
6-[(1S)-1-[1-(dimethylsulfamoyl)imidazol-4-yl]-1,3-dihydroxypropyl]-N-methylnaphthalene-2-carboxamide
CID 90092187
ethyl (3S)-3-hydroxy-3-phenyl-3-pyridin-2-ylpropanoate
CID 124644619
2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
CID 66650554
(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 66650487
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
ethyl 2-(naphthalene-2-carbonylamino)prop-2-enoate
CID 167435011
ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
CID 22743437
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 2-[4-[[1-(benzenesulfonyl)-2-methyl-2,3-dihydroindole-5-carbonyl]amino]phenyl]acetate
CID 133158900
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate (CID 86715408) is ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate is CCOC(=O)C[C@](O)(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate?
The InChIKey is UCRBITYBYPQCMA-SANMLTNESA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-3-35-24(30)15-26(32,21-12-11-18-13-20(25(31)27-2)10-9-19(18)14-21)23-16-29(17-28-23)36(33,34)22-7-5-4-6-8-22/h4-14,16-17,32H,3,15H2,1-2H3,(H,27,31)/t26-/m0/s1.
What are the key properties of ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate?
ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate has a molecular weight of 507.57 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate is sourced from PubChem (CID 86715408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).