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

C37H38N6O5 — CID 44562299

IUPAC3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C37H38N6O5/c1-4-48-30-10-7-9-27(19-30)43-23-33(40-34(43)25-14-12-24(2)13-15-25)35(44)42-17-16-41(22-29(42)21-39-37(47)38-3)28-18-26-8-5-6-11-31(26)32(20-28)36(45)46/h5-15,18-20,23,29H,4,16-17,21-22H2,1-3H3,(H,45,46)(H2,38,39,47)/t29-/m0/s1
InChIKeyBOCKWGFSDAIAGV-LJAQVGFWSA-N
MW646.75 g/mol
LogP5.36
Rot. Bonds9

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

3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 44562299) has the molecular formula C37H38N6O5 and a molecular weight of 646.75 g/mol. Its IUPAC name is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID44562299
Molecular FormulaC37H38N6O5
Molecular Weight646.75 g/mol
Exact Mass646.29
IUPAC Name3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C37H38N6O5/c1-4-48-30-10-7-9-27(19-30)43-23-33(40-34(43)25-14-12-24(2)13-15-25)35(44)42-17-16-41(22-29(42)21-39-37(47)38-3)28-18-26-8-5-6-11-31(26)32(20-28)36(45)46/h5-15,18-20,23,29H,4,16-17,21-22H2,1-3H3,(H,45,46)(H2,38,39,47)/t29-/m0/s1
InChIKeyBOCKWGFSDAIAGV-LJAQVGFWSA-N
XLogP5.36
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.36
H-Bond Donors ≤ 53
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-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 44562299) is 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]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-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is BOCKWGFSDAIAGV-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H38N6O5/c1-4-48-30-10-7-9-27(19-30)43-23-33(40-34(43)25-14-12-24(2)13-15-25)35(44)42-17-16-41(22-29(42)21-39-37(47)38-3)28-18-26-8-5-6-11-31(26)32(20-28)36(45)46/h5-15,18-20,23,29H,4,16-17,21-22H2,1-3H3,(H,45,46)(H2,38,39,47)/t29-/m0/s1.
What are the key properties of 3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[(3S)-4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-3-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 646.75 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 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-[(methylcarbamoylamino)methyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 44562299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).