4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid

C42H34N2O6 — CID 123701745

IUPAC4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCc5ccccc5)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C42H34N2O6/c1-24(12-13-25-8-4-2-5-9-25)44-40(46)32-19-15-28-29-16-20-33(41(47)48)37-31(39(45)43-23-22-26-10-6-3-7-11-26)18-14-27(35(29)37)30-17-21-34(42(49)50)38(32)36(28)30/h2-11,14-21,24H,12-13,22-23H2,1H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyNHEQNAQFWWZKFP-UHFFFAOYSA-N
MW662.74 g/mol
LogP7.86
Rot. Bonds11

About 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid

4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid (PubChem CID 123701745) has the molecular formula C42H34N2O6 and a molecular weight of 662.74 g/mol. Its IUPAC name is 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
PubChem CID123701745
Molecular FormulaC42H34N2O6
Molecular Weight662.74 g/mol
Exact Mass662.24
IUPAC Name4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCc5ccccc5)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C42H34N2O6/c1-24(12-13-25-8-4-2-5-9-25)44-40(46)32-19-15-28-29-16-20-33(41(47)48)37-31(39(45)43-23-22-26-10-6-3-7-11-26)18-14-27(35(29)37)30-17-21-34(42(49)50)38(32)36(28)30/h2-11,14-21,24H,12-13,22-23H2,1H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyNHEQNAQFWWZKFP-UHFFFAOYSA-N
XLogP7.86
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871086
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 102479153
2,6-difluoro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2566393
1,3-dioxo-2-phenyl-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
CID 66810029
4,8-bis(2-phenylethylcarbamoyl)naphthalene-1,5-dicarboxylic acid;6,13-bis(2-phenylethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane
CID 161329576
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The IUPAC name of 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid (CID 123701745) is 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid.
What is the SMILES notation for 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The canonical SMILES for 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid is CC(CCc1ccccc1)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCc5ccccc5)ccc(c5ccc(C(=O)O)c1c52)c43.
What is the InChIKey of 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The InChIKey is NHEQNAQFWWZKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O6/c1-24(12-13-25-8-4-2-5-9-25)44-40(46)32-19-15-28-29-16-20-33(41(47)48)37-31(39(45)43-23-22-26-10-6-3-7-11-26)18-14-27(35(29)37)30-17-21-34(42(49)50)38(32)36(28)30/h2-11,14-21,24H,12-13,22-23H2,1H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50).
What are the key properties of 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid?
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 7.86, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid is sourced from PubChem (CID 123701745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).