4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

C20H29N3O5 — CID 18646002

IUPAC4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CC(Cc3ncc[nH]3)C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H29N3O5/c24-17(25)13-3-5-15(6-4-13)23-19(28)20(7-1-2-8-20)12-14(18(26)27)11-16-21-9-10-22-16/h9-10,13-15H,1-8,11-12H2,(H,21,22)(H,23,28)(H,24,25)(H,26,27)
InChIKeyFKRMKBZHESLEOZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.36
Rot. Bonds8

About 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 18646002) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID18646002
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2(CC(Cc3ncc[nH]3)C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H29N3O5/c24-17(25)13-3-5-15(6-4-13)23-19(28)20(7-1-2-8-20)12-14(18(26)27)11-16-21-9-10-22-16/h9-10,13-15H,1-8,11-12H2,(H,21,22)(H,23,28)(H,24,25)(H,26,27)
InChIKeyFKRMKBZHESLEOZ-UHFFFAOYSA-N
XLogP2.36
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (CID 18646002) is 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C2(CC(Cc3ncc[nH]3)C(=O)O)CCCC2)CC1.
What is the InChIKey of 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FKRMKBZHESLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c24-17(25)13-3-5-15(6-4-13)23-19(28)20(7-1-2-8-20)12-14(18(26)27)11-16-21-9-10-22-16/h9-10,13-15H,1-8,11-12H2,(H,21,22)(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-carboxy-3-(1H-imidazol-2-yl)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18646002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).