2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid

C20H33N3O6 — CID 154542408

IUPAC2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
SMILESCCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C1(C(=O)O)CO1
InChIInChI=1S/C20H33N3O6/c1-2-3-7-15(20(14-29-20)17(25)26)21-16(24)19(8-5-4-6-9-19)22-18(27)23-10-12-28-13-11-23/h15H,2-14H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyDKQPRDZCXOMGPP-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.26
Rot. Bonds8

About 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid

2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid (PubChem CID 154542408) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
PubChem CID154542408
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
SMILESCCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C1(C(=O)O)CO1
InChIInChI=1S/C20H33N3O6/c1-2-3-7-15(20(14-29-20)17(25)26)21-16(24)19(8-5-4-6-9-19)22-18(27)23-10-12-28-13-11-23/h15H,2-14H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyDKQPRDZCXOMGPP-UHFFFAOYSA-N
XLogP1.26
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid (CID 154542408) is 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid is CCCCC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C1(C(=O)O)CO1.
What is the InChIKey of 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid?
The InChIKey is DKQPRDZCXOMGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-2-3-7-15(20(14-29-20)17(25)26)21-16(24)19(8-5-4-6-9-19)22-18(27)23-10-12-28-13-11-23/h15H,2-14H2,1H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid?
2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 154542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).