(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid

C18H31N3O4 — CID 119365421

IUPAC(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCCC(=O)N1CCC[C@H]1C(=O)O)NC1CCCCC1
InChIInChI=1S/C18H31N3O4/c22-16(21-13-7-10-15(21)17(23)24)11-5-2-6-12-19-18(25)20-14-8-3-1-4-9-14/h14-15H,1-13H2,(H,23,24)(H2,19,20,25)/t15-/m0/s1
InChIKeyPERJQMBYNAMKNV-HNNXBMFYSA-N
MW353.46 g/mol
LogP2.25
Rot. Bonds8

About (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365421) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365421
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCCC(=O)N1CCC[C@H]1C(=O)O)NC1CCCCC1
InChIInChI=1S/C18H31N3O4/c22-16(21-13-7-10-15(21)17(23)24)11-5-2-6-12-19-18(25)20-14-8-3-1-4-9-14/h14-15H,1-13H2,(H,23,24)(H2,19,20,25)/t15-/m0/s1
InChIKeyPERJQMBYNAMKNV-HNNXBMFYSA-N
XLogP2.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.25
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-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
CID 64559922
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 119436068
(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2-carboxylic acid
CID 150619819
6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175345
1-decanoylazepane-2-carboxylic acid
CID 64558604
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid (CID 119365421) is (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid is O=C(NCCCCCC(=O)N1CCC[C@H]1C(=O)O)NC1CCCCC1.
What is the InChIKey of (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PERJQMBYNAMKNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N3O4/c22-16(21-13-7-10-15(21)17(23)24)11-5-2-6-12-19-18(25)20-14-8-3-1-4-9-14/h14-15H,1-13H2,(H,23,24)(H2,19,20,25)/t15-/m0/s1.
What are the key properties of (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).