ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C31H33NO4 — CID 59150736

IUPACethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCNC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H33NO4/c1-2-36-30(35)31(24-15-7-4-8-16-24)21-20-26(25-17-9-10-18-27(25)31)28(33)19-11-12-22-32-29(34)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3,(H,32,34)/t26-,31-/m0/s1
InChIKeyCQYATJBKKPTZOI-HVNZXBJASA-N
MW483.61 g/mol
LogP5.58
Rot. Bonds10

About ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150736) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID59150736
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Nameethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCNC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H33NO4/c1-2-36-30(35)31(24-15-7-4-8-16-24)21-20-26(25-17-9-10-18-27(25)31)28(33)19-11-12-22-32-29(34)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3,(H,32,34)/t26-,31-/m0/s1
InChIKeyCQYATJBKKPTZOI-HVNZXBJASA-N
XLogP5.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.58
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

ethyl 4-(3-benzamidopropylcarbamoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149536
ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150744
4-ethoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 67149549
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 (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
(1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025593
4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025330
4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67278313
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150736) is ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCNC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is CQYATJBKKPTZOI-HVNZXBJASA-N. The full InChI is InChI=1S/C31H33NO4/c1-2-36-30(35)31(24-15-7-4-8-16-24)21-20-26(25-17-9-10-18-27(25)31)28(33)19-11-12-22-32-29(34)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3,(H,32,34)/t26-,31-/m0/s1.
What are the key properties of ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).