4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid

C28H37Cl2N5O4 — CID 90121969

IUPAC4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCn1cncc1CCNC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C28H37Cl2N5O4/c1-34-18-31-17-21(34)9-12-32-27(39)33-24(16-19-7-8-22(29)23(30)15-19)25(36)35-13-10-28(11-14-35,26(37)38)20-5-3-2-4-6-20/h7-8,15,17-18,20,24H,2-6,9-14,16H2,1H3,(H,37,38)(H2,32,33,39)
InChIKeyMWXLXZBBDJLYIF-UHFFFAOYSA-N
MW578.54 g/mol
LogP4.45
Rot. Bonds9

About 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid

4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 90121969) has the molecular formula C28H37Cl2N5O4 and a molecular weight of 578.54 g/mol. Its IUPAC name is 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
PubChem CID90121969
Molecular FormulaC28H37Cl2N5O4
Molecular Weight578.54 g/mol
Exact Mass577.22
IUPAC Name4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCn1cncc1CCNC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C28H37Cl2N5O4/c1-34-18-31-17-21(34)9-12-32-27(39)33-24(16-19-7-8-22(29)23(30)15-19)25(36)35-13-10-28(11-14-35,26(37)38)20-5-3-2-4-6-20/h7-8,15,17-18,20,24H,2-6,9-14,16H2,1H3,(H,37,38)(H2,32,33,39)
InChIKeyMWXLXZBBDJLYIF-UHFFFAOYSA-N
XLogP4.45
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid (CID 90121969) is 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid is Cn1cncc1CCNC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1.
What is the InChIKey of 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is MWXLXZBBDJLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5O4/c1-34-18-31-17-21(34)9-12-32-27(39)33-24(16-19-7-8-22(29)23(30)15-19)25(36)35-13-10-28(11-14-35,26(37)38)20-5-3-2-4-6-20/h7-8,15,17-18,20,24H,2-6,9-14,16H2,1H3,(H,37,38)(H2,32,33,39).
What are the key properties of 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 578.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90121969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).