2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

C17H31N3O6 — CID 40777954

IUPAC2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O6/c1-25-8-7-18-14(21)9-12-15(22)16(23)13(26-12)10-19-17(24)20-11-5-3-2-4-6-11/h11-13,15-16,22-23H,2-10H2,1H3,(H,18,21)(H2,19,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyJSDCNHJGWDCTBB-LQKXBSAESA-N
MW373.45 g/mol
LogP-0.74
Rot. Bonds8

About 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40777954) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID40777954
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Name2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O6/c1-25-8-7-18-14(21)9-12-15(22)16(23)13(26-12)10-19-17(24)20-11-5-3-2-4-6-11/h11-13,15-16,22-23H,2-10H2,1H3,(H,18,21)(H2,19,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyJSDCNHJGWDCTBB-LQKXBSAESA-N
XLogP-0.74
TPSA129.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (CID 40777954) is 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is JSDCNHJGWDCTBB-LQKXBSAESA-N. The full InChI is InChI=1S/C17H31N3O6/c1-25-8-7-18-14(21)9-12-15(22)16(23)13(26-12)10-19-17(24)20-11-5-3-2-4-6-11/h11-13,15-16,22-23H,2-10H2,1H3,(H,18,21)(H2,19,20,24)/t12-,13+,15-,16+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 373.45 g/mol, XLogP of -0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40777954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).