cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid

C36H40N2O5 — CID 157090274

IUPACcis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N[C@@H]4CCCC[C@@H]4C(=O)O)c3)cc12
InChIInChI=1S/C36H40N2O5/c1-5-31(39)33-28-20-27(24-11-10-12-25(19-24)35(40)37-29-14-9-8-13-26(29)36(41)42)30(38(6-2)7-3)21-32(28)43-34(33)23-17-15-22(4)16-18-23/h10-12,15-21,26,29H,5-9,13-14H2,1-4H3,(H,37,40)(H,41,42)/t26-,29+/m0/s1
InChIKeyQNVZBVZMXSHVRJ-LITSAYRRSA-N
MW580.73 g/mol
LogP7.89
Rot. Bonds10

About cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 157090274) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID157090274
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Namecis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N[C@@H]4CCCC[C@@H]4C(=O)O)c3)cc12
InChIInChI=1S/C36H40N2O5/c1-5-31(39)33-28-20-27(24-11-10-12-25(19-24)35(40)37-29-14-9-8-13-26(29)36(41)42)30(38(6-2)7-3)21-32(28)43-34(33)23-17-15-22(4)16-18-23/h10-12,15-21,26,29H,5-9,13-14H2,1-4H3,(H,37,40)(H,41,42)/t26-,29+/m0/s1
InChIKeyQNVZBVZMXSHVRJ-LITSAYRRSA-N
XLogP7.89
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
CID 159614416
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 157455206
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 162256796
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158603431
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 157090274) is cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N[C@@H]4CCCC[C@@H]4C(=O)O)c3)cc12.
What is the InChIKey of cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QNVZBVZMXSHVRJ-LITSAYRRSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-5-31(39)33-28-20-27(24-11-10-12-25(19-24)35(40)37-29-14-9-8-13-26(29)36(41)42)30(38(6-2)7-3)21-32(28)43-34(33)23-17-15-22(4)16-18-23/h10-12,15-21,26,29H,5-9,13-14H2,1-4H3,(H,37,40)(H,41,42)/t26-,29+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 580.73 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157090274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).