4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C30H32N2O5 — CID 67278313

IUPAC4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOc1ccccc1C(=O)NCCCN(C)C(=O)C1CCC(C(=O)O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H32N2O5/c1-32(20-10-19-31-27(33)24-14-7-9-16-26(24)37-2)28(34)23-17-18-30(29(35)36,21-11-4-3-5-12-21)25-15-8-6-13-22(23)25/h3-9,11-16,23H,10,17-20H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyYDTCGMRKFKMARA-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.22
Rot. Bonds9

About 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 67278313) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID67278313
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOc1ccccc1C(=O)NCCCN(C)C(=O)C1CCC(C(=O)O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H32N2O5/c1-32(20-10-19-31-27(33)24-14-7-9-16-26(24)37-2)28(34)23-17-18-30(29(35)36,21-11-4-3-5-12-21)25-15-8-6-13-22(23)25/h3-9,11-16,23H,10,17-20H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyYDTCGMRKFKMARA-UHFFFAOYSA-N
XLogP4.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 25024452
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid
CID 58025467
ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150752
methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane
CID 159289892
N-[3-[benzyl(methyl)amino]propyl]-2-methoxybenzamide
CID 18118649
ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate
CID 58025380
methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025260
N-[5-[cyclohexyl(methyl)amino]pentyl]-2-methoxybenzamide
CID 110443900
ethyl 4-(3-benzamidopropylcarbamoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149536
ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150736
ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
CID 158788979

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 67278313) is 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is COc1ccccc1C(=O)NCCCN(C)C(=O)C1CCC(C(=O)O)(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is YDTCGMRKFKMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-32(20-10-19-31-27(33)24-14-7-9-16-26(24)37-2)28(34)23-17-18-30(29(35)36,21-11-4-3-5-12-21)25-15-8-6-13-22(23)25/h3-9,11-16,23H,10,17-20H2,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 67278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).