3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid

C38H39N5O5 — CID 44562301

IUPAC3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C38H39N5O5/c1-5-48-30-11-8-10-28(20-30)43-22-33(40-35(43)26-15-13-25(4)14-16-26)37(45)42-18-17-41(23-34(42)36(44)39-24(2)3)29-19-27-9-6-7-12-31(27)32(21-29)38(46)47/h6-16,19-22,24,34H,5,17-18,23H2,1-4H3,(H,39,44)(H,46,47)/t34-/m0/s1
InChIKeyXEPDAVKYYAQBPR-UMSFTDKQSA-N
MW645.76 g/mol
LogP5.95
Rot. Bonds9

About 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid

3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 44562301) has the molecular formula C38H39N5O5 and a molecular weight of 645.76 g/mol. Its IUPAC name is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID44562301
Molecular FormulaC38H39N5O5
Molecular Weight645.76 g/mol
Exact Mass645.30
IUPAC Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C38H39N5O5/c1-5-48-30-11-8-10-28(20-30)43-22-33(40-35(43)26-15-13-25(4)14-16-26)37(45)42-18-17-41(23-34(42)36(44)39-24(2)3)29-19-27-9-6-7-12-31(27)32(21-29)38(46)47/h6-16,19-22,24,34H,5,17-18,23H2,1-4H3,(H,39,44)(H,46,47)/t34-/m0/s1
InChIKeyXEPDAVKYYAQBPR-UMSFTDKQSA-N
XLogP5.95
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid (CID 44562301) is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is XEPDAVKYYAQBPR-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H39N5O5/c1-5-48-30-11-8-10-28(20-30)43-22-33(40-35(43)26-15-13-25(4)14-16-26)37(45)42-18-17-41(23-34(42)36(44)39-24(2)3)29-19-27-9-6-7-12-31(27)32(21-29)38(46)47/h6-16,19-22,24,34H,5,17-18,23H2,1-4H3,(H,39,44)(H,46,47)/t34-/m0/s1.
What are the key properties of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 645.76 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-(propan-2-ylcarbamoyl)piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 44562301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).