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

C21H36N3O5+ — CID 57124945

IUPAC(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)[N+]1(C2CC(C3CCCCC3)OC2=O)CCC[C@H]1C(=O)O
InChIInChI=1S/C21H35N3O5/c22-11-5-4-9-15(23)19(25)24(12-6-10-16(24)20(26)27)17-13-18(29-21(17)28)14-7-2-1-3-8-14/h14-18H,1-13,22-23H2/p+1/t15-,16-,17?,18?,24?/m0/s1
InChIKeyHGAOEQAPMSOVJR-BGMGDHOMSA-O
MW410.54 g/mol
LogP1.30
Rot. Bonds8

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

(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 57124945) has the molecular formula C21H36N3O5+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID57124945
Molecular FormulaC21H36N3O5+
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)[N+]1(C2CC(C3CCCCC3)OC2=O)CCC[C@H]1C(=O)O
InChIInChI=1S/C21H35N3O5/c22-11-5-4-9-15(23)19(25)24(12-6-10-16(24)20(26)27)17-13-18(29-21(17)28)14-7-2-1-3-8-14/h14-18H,1-13,22-23H2/p+1/t15-,16-,17?,18?,24?/m0/s1
InChIKeyHGAOEQAPMSOVJR-BGMGDHOMSA-O
XLogP1.30
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid (CID 57124945) is (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid is NCCCC[C@H](N)C(=O)[N+]1(C2CC(C3CCCCC3)OC2=O)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is HGAOEQAPMSOVJR-BGMGDHOMSA-O. The full InChI is InChI=1S/C21H35N3O5/c22-11-5-4-9-15(23)19(25)24(12-6-10-16(24)20(26)27)17-13-18(29-21(17)28)14-7-2-1-3-8-14/h14-18H,1-13,22-23H2/p+1/t15-,16-,17?,18?,24?/m0/s1.
What are the key properties of (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 57124945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).