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

C37H37N5O5 — CID 44562297

IUPAC3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C37H37N5O5/c1-4-47-31-10-7-9-28(19-31)42-23-34(39-35(42)26-14-12-24(2)13-15-26)36(44)41-17-16-40(22-30(41)21-38-25(3)43)29-18-27-8-5-6-11-32(27)33(20-29)37(45)46/h5-15,18-20,23,30H,4,16-17,21-22H2,1-3H3,(H,38,43)(H,45,46)/t30-/m0/s1
InChIKeyKEQRDYCSJONRRF-PMERELPUSA-N
MW631.73 g/mol
LogP5.56
Rot. Bonds9

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

3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 44562297) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID44562297
Molecular FormulaC37H37N5O5
Molecular Weight631.73 g/mol
Exact Mass631.28
IUPAC Name3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C37H37N5O5/c1-4-47-31-10-7-9-28(19-31)42-23-34(39-35(42)26-14-12-24(2)13-15-26)36(44)41-17-16-40(22-30(41)21-38-25(3)43)29-18-27-8-5-6-11-32(27)33(20-29)37(45)46/h5-15,18-20,23,30H,4,16-17,21-22H2,1-3H3,(H,38,43)(H,45,46)/t30-/m0/s1
InChIKeyKEQRDYCSJONRRF-PMERELPUSA-N
XLogP5.56
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 44562297) is 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is KEQRDYCSJONRRF-PMERELPUSA-N. The full InChI is InChI=1S/C37H37N5O5/c1-4-47-31-10-7-9-28(19-31)42-23-34(39-35(42)26-14-12-24(2)13-15-26)36(44)41-17-16-40(22-30(41)21-38-25(3)43)29-18-27-8-5-6-11-32(27)33(20-29)37(45)46/h5-15,18-20,23,30H,4,16-17,21-22H2,1-3H3,(H,38,43)(H,45,46)/t30-/m0/s1.
What are the key properties of 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 631.73 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(acetamidomethyl)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 44562297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).