4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid

C30H32Cl2N2O4 — CID 10554791

IUPAC4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C30H32Cl2N2O4/c31-26-17-15-24(21-27(26)32)33-29(37)25(16-18-28(35)36)30(38)34(19-7-13-22-9-3-1-4-10-22)20-8-14-23-11-5-2-6-12-23/h1-6,9-12,15,17,21,25H,7-8,13-14,16,18-20H2,(H,33,37)(H,35,36)
InChIKeyPRZGKRJDDXRTDI-UHFFFAOYSA-N
MW555.50 g/mol
LogP6.51
Rot. Bonds14

About 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid

4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid (PubChem CID 10554791) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
PubChem CID10554791
Molecular FormulaC30H32Cl2N2O4
Molecular Weight555.50 g/mol
Exact Mass554.17
IUPAC Name4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C30H32Cl2N2O4/c31-26-17-15-24(21-27(26)32)33-29(37)25(16-18-28(35)36)30(38)34(19-7-13-22-9-3-1-4-10-22)20-8-14-23-11-5-2-6-12-23/h1-6,9-12,15,17,21,25H,7-8,13-14,16,18-20H2,(H,33,37)(H,35,36)
InChIKeyPRZGKRJDDXRTDI-UHFFFAOYSA-N
XLogP6.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl(3-phenylpropyl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113122324
4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid
CID 10790984
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208
5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid
CID 10674127
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The IUPAC name of 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid (CID 10554791) is 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid is O=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid?
The InChIKey is PRZGKRJDDXRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O4/c31-26-17-15-24(21-27(26)32)33-29(37)25(16-18-28(35)36)30(38)34(19-7-13-22-9-3-1-4-10-22)20-8-14-23-11-5-2-6-12-23/h1-6,9-12,15,17,21,25H,7-8,13-14,16,18-20H2,(H,33,37)(H,35,36).
What are the key properties of 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid?
4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid has a molecular weight of 555.50 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 10554791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).