ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C39H42N2O4 — CID 25024452

IUPACethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C39H42N2O4/c1-4-45-38(44)39(31-14-6-5-7-15-31)24-23-34(33-17-10-11-18-35(33)39)37(43)41(3)26-12-25-40-36(42)32-16-9-8-13-30(32)27-29-21-19-28(2)20-22-29/h5-11,13-22,34H,4,12,23-27H2,1-3H3,(H,40,42)/t34-,39+/m1/s1
InChIKeyONYCPHRDDSDANX-BYHBGFKFSA-N
MW602.78 g/mol
LogP6.59
Rot. Bonds11

About ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 25024452) has the molecular formula C39H42N2O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID25024452
Molecular FormulaC39H42N2O4
Molecular Weight602.78 g/mol
Exact Mass602.31
IUPAC Nameethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C39H42N2O4/c1-4-45-38(44)39(31-14-6-5-7-15-31)24-23-34(33-17-10-11-18-35(33)39)37(43)41(3)26-12-25-40-36(42)32-16-9-8-13-30(32)27-29-21-19-28(2)20-22-29/h5-11,13-22,34H,4,12,23-27H2,1-3H3,(H,40,42)/t34-,39+/m1/s1
InChIKeyONYCPHRDDSDANX-BYHBGFKFSA-N
XLogP6.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67278313
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
4-ethoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 67149549
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150752
ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150744
but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 143660230
ethyl 4-phenyl-4-(propylcarbamoyl)-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 58025530
ethyl (1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl (1S)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl 4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 157161340
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
(1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025593

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of 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) is ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2Cc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is ONYCPHRDDSDANX-BYHBGFKFSA-N. The full InChI is InChI=1S/C39H42N2O4/c1-4-45-38(44)39(31-14-6-5-7-15-31)24-23-34(33-17-10-11-18-35(33)39)37(43)41(3)26-12-25-40-36(42)32-16-9-8-13-30(32)27-29-21-19-28(2)20-22-29/h5-11,13-22,34H,4,12,23-27H2,1-3H3,(H,40,42)/t34-,39+/m1/s1.
What are the key properties of ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 602.78 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 25024452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).