5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C40H39N3O7 — CID 70280899

IUPAC5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CNC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C40H39N3O7/c44-35(41-21-34(26-6-2-1-3-7-26)37(46)43-31-14-29(38(47)48)13-30(15-31)39(49)50)32-16-27-8-4-5-9-28(27)17-33(32)36(45)42-22-40-18-23-10-24(19-40)12-25(11-23)20-40/h1-9,13-17,23-25,34H,10-12,18-22H2,(H,41,44)(H,42,45)(H,43,46)(H,47,48)(H,49,50)
InChIKeyDMHJNESZGFDQOK-UHFFFAOYSA-N
MW673.77 g/mol
LogP6.33
Rot. Bonds11

About 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 70280899) has the molecular formula C40H39N3O7 and a molecular weight of 673.77 g/mol. Its IUPAC name is 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID70280899
Molecular FormulaC40H39N3O7
Molecular Weight673.77 g/mol
Exact Mass673.28
IUPAC Name5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CNC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C40H39N3O7/c44-35(41-21-34(26-6-2-1-3-7-26)37(46)43-31-14-29(38(47)48)13-30(15-31)39(49)50)32-16-27-8-4-5-9-28(27)17-33(32)36(45)42-22-40-18-23-10-24(19-40)12-25(11-23)20-40/h1-9,13-17,23-25,34H,10-12,18-22H2,(H,41,44)(H,42,45)(H,43,46)(H,47,48)(H,49,50)
InChIKeyDMHJNESZGFDQOK-UHFFFAOYSA-N
XLogP6.33
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 70284301
5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10746951
N-(1-adamantylmethyl)naphthalene-2-carboxamide
CID 4284451
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10556459
dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10581376
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10842873
5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 67778990
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10509800
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10581031
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
3,5-bis[(2,2-diphenylacetyl)amino]benzoic acid
CID 2261290

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 70280899) is 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)C(CNC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is DMHJNESZGFDQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O7/c44-35(41-21-34(26-6-2-1-3-7-26)37(46)43-31-14-29(38(47)48)13-30(15-31)39(49)50)32-16-27-8-4-5-9-28(27)17-33(32)36(45)42-22-40-18-23-10-24(19-40)12-25(11-23)20-40/h1-9,13-17,23-25,34H,10-12,18-22H2,(H,41,44)(H,42,45)(H,43,46)(H,47,48)(H,49,50).
What are the key properties of 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 673.77 g/mol, XLogP of 6.33, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70280899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).