(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

C21H35N3O5 — CID 18635450

IUPAC(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)C1CC(C2CCCCC2)OC1=O
InChIInChI=1S/C21H35N3O5/c22-11-5-4-9-16(23)18(25)24-12-6-10-21(24,20(27)28)15-13-17(29-19(15)26)14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,27,28)/t15?,16-,17?,21+/m0/s1
InChIKeyRJPKTLYXFRSSJC-NNXXQBJGSA-N
MW409.53 g/mol
LogP1.40
Rot. Bonds8

About (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18635450) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18635450
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)C1CC(C2CCCCC2)OC1=O
InChIInChI=1S/C21H35N3O5/c22-11-5-4-9-16(23)18(25)24-12-6-10-21(24,20(27)28)15-13-17(29-19(15)26)14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,27,28)/t15?,16-,17?,21+/m0/s1
InChIKeyRJPKTLYXFRSSJC-NNXXQBJGSA-N
XLogP1.40
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S)-2-aminopropanoyl]-2-cyclohexylpyrrolidine-2-carboxylic acid
CID 18337685
2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 70493103
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
(2S)-2-amino-1-(2,2-dimethylpyrrolidin-1-yl)hexan-1-one
CID 103831681
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
CID 10052311
(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
CID 173326830
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-5-methoxypentan-1-one
CID 81089538
1-[(2S)-2-amino-3-cyclopropylpropanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 112735416
2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 175161415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18635450) is (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)C1CC(C2CCCCC2)OC1=O.
What is the InChIKey of (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RJPKTLYXFRSSJC-NNXXQBJGSA-N. The full InChI is InChI=1S/C21H35N3O5/c22-11-5-4-9-16(23)18(25)24-12-6-10-21(24,20(27)28)15-13-17(29-19(15)26)14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,27,28)/t15?,16-,17?,21+/m0/s1.
What are the key properties of (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).