6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C21H35N3O4 — CID 119175345

IUPAC6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(NCCCCCC(=O)N1CCC2(CC1)CC2C(=O)O)NC1CCCCC1
InChIInChI=1S/C21H35N3O4/c25-18(24-13-10-21(11-14-24)15-17(21)19(26)27)9-5-2-6-12-22-20(28)23-16-7-3-1-4-8-16/h16-17H,1-15H2,(H,26,27)(H2,22,23,28)
InChIKeyUBBHVRSRERXLOV-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.89
Rot. Bonds8

About 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175345) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175345
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(NCCCCCC(=O)N1CCC2(CC1)CC2C(=O)O)NC1CCCCC1
InChIInChI=1S/C21H35N3O4/c25-18(24-13-10-21(11-14-24)15-17(21)19(26)27)9-5-2-6-12-22-20(28)23-16-7-3-1-4-8-16/h16-17H,1-15H2,(H,26,27)(H2,22,23,28)
InChIKeyUBBHVRSRERXLOV-UHFFFAOYSA-N
XLogP2.89
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157282
1-[6-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175345) is 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(NCCCCCC(=O)N1CCC2(CC1)CC2C(=O)O)NC1CCCCC1.
What is the InChIKey of 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is UBBHVRSRERXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c25-18(24-13-10-21(11-14-24)15-17(21)19(26)27)9-5-2-6-12-22-20(28)23-16-7-3-1-4-8-16/h16-17H,1-15H2,(H,26,27)(H2,22,23,28).
What are the key properties of 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 393.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).