3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid

C32H31N3O7S — CID 22324664

IUPAC3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(S(=O)(=O)Cc2c(OC(Cn3ccnc3)c3ccccc3)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C32H31N3O7S/c36-28-8-4-7-25-26(28)13-14-29(42-30(19-35-18-17-33-21-35)22-5-2-1-3-6-22)27(25)20-43(40,41)24-11-9-23(10-12-24)32(39)34-16-15-31(37)38/h1-3,5-6,9-14,17-18,21,30H,4,7-8,15-16,19-20H2,(H,34,39)(H,37,38)
InChIKeyQNQUFBXMKAWGQU-UHFFFAOYSA-N
MW601.68 g/mol
LogP4.40
Rot. Bonds12

About 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid

3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid (PubChem CID 22324664) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
PubChem CID22324664
Molecular FormulaC32H31N3O7S
Molecular Weight601.68 g/mol
Exact Mass601.19
IUPAC Name3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(S(=O)(=O)Cc2c(OC(Cn3ccnc3)c3ccccc3)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C32H31N3O7S/c36-28-8-4-7-25-26(28)13-14-29(42-30(19-35-18-17-33-21-35)22-5-2-1-3-6-22)27(25)20-43(40,41)24-11-9-23(10-12-24)32(39)34-16-15-31(37)38/h1-3,5-6,9-14,17-18,21,30H,4,7-8,15-16,19-20H2,(H,34,39)(H,37,38)
InChIKeyQNQUFBXMKAWGQU-UHFFFAOYSA-N
XLogP4.40
TPSA144.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949
5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
CID 10232342
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324659
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10205453
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10115053
6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935
2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 22324785
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828856

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid (CID 22324664) is 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(S(=O)(=O)Cc2c(OC(Cn3ccnc3)c3ccccc3)ccc3c2CCCC3=O)cc1.
What is the InChIKey of 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid?
The InChIKey is QNQUFBXMKAWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7S/c36-28-8-4-7-25-26(28)13-14-29(42-30(19-35-18-17-33-21-35)22-5-2-1-3-6-22)27(25)20-43(40,41)24-11-9-23(10-12-24)32(39)34-16-15-31(37)38/h1-3,5-6,9-14,17-18,21,30H,4,7-8,15-16,19-20H2,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid has a molecular weight of 601.68 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22324664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).