3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid

C36H37N5O6S — CID 44562298

IUPAC3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C36H37N5O6S/c1-4-47-30-10-7-9-27(19-30)41-23-33(38-34(41)25-14-12-24(2)13-15-25)35(42)40-17-16-39(22-29(40)21-37-48(3,45)46)28-18-26-8-5-6-11-31(26)32(20-28)36(43)44/h5-15,18-20,23,29,37H,4,16-17,21-22H2,1-3H3,(H,43,44)/t29-/m0/s1
InChIKeyNKKFEAGZTVHWTC-LJAQVGFWSA-N
MW667.79 g/mol
LogP4.98
Rot. Bonds10

About 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid

3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 44562298) has the molecular formula C36H37N5O6S and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID44562298
Molecular FormulaC36H37N5O6S
Molecular Weight667.79 g/mol
Exact Mass667.25
IUPAC Name3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C36H37N5O6S/c1-4-47-30-10-7-9-27(19-30)41-23-33(38-34(41)25-14-12-24(2)13-15-25)35(42)40-17-16-39(22-29(40)21-37-48(3,45)46)28-18-26-8-5-6-11-31(26)32(20-28)36(43)44/h5-15,18-20,23,29,37H,4,16-17,21-22H2,1-3H3,(H,43,44)/t29-/m0/s1
InChIKeyNKKFEAGZTVHWTC-LJAQVGFWSA-N
XLogP4.98
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid (CID 44562298) is 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is NKKFEAGZTVHWTC-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37N5O6S/c1-4-47-30-10-7-9-27(19-30)41-23-33(38-34(41)25-14-12-24(2)13-15-25)35(42)40-17-16-39(22-29(40)21-37-48(3,45)46)28-18-26-8-5-6-11-31(26)32(20-28)36(43)44/h5-15,18-20,23,29,37H,4,16-17,21-22H2,1-3H3,(H,43,44)/t29-/m0/s1.
What are the key properties of 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 667.79 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(methanesulfonamidomethyl)piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 44562298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).