4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid

C24H32Cl2N2O4 — CID 10790984

IUPAC4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H32Cl2N2O4/c25-20-13-11-16(15-21(20)26)27-23(31)19(12-14-22(29)30)24(32)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11,13,15,17-19H,1-10,12,14H2,(H,27,31)(H,29,30)
InChIKeyDIWKXCVHYBAQBI-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.91
Rot. Bonds8

About 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid

4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid (PubChem CID 10790984) has the molecular formula C24H32Cl2N2O4 and a molecular weight of 483.44 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid
PubChem CID10790984
Molecular FormulaC24H32Cl2N2O4
Molecular Weight483.44 g/mol
Exact Mass482.17
IUPAC Name4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H32Cl2N2O4/c25-20-13-11-16(15-21(20)26)27-23(31)19(12-14-22(29)30)24(32)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11,13,15,17-19H,1-10,12,14H2,(H,27,31)(H,29,30)
InChIKeyDIWKXCVHYBAQBI-UHFFFAOYSA-N
XLogP5.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.91
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

4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
CID 10554791
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
4-[2-[(3,4-dichlorophenyl)carbamoyl]piperidin-1-yl]butanoic acid
CID 119955394
2-[2-[(3,4-dichlorophenyl)carbamoyl]piperidin-1-yl]acetic acid
CID 119955395
N-cyclohexyl-N'-(3,4-dichlorophenyl)oxamide
CID 2058101
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
CID 3820708
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
(2R)-N-(cyclohexylcarbamoyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 40817156

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid (CID 10790984) is 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid is O=C(O)CCC(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid?
The InChIKey is DIWKXCVHYBAQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N2O4/c25-20-13-11-16(15-21(20)26)27-23(31)19(12-14-22(29)30)24(32)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11,13,15,17-19H,1-10,12,14H2,(H,27,31)(H,29,30).
What are the key properties of 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid?
4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid has a molecular weight of 483.44 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)carbamoyl]-5-(dicyclohexylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10790984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).