N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C25H40N2O4 — CID 15959278

IUPACN-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-11-14-27-21(23(29)24(30)22(27)17-28)16-26-25(31)20-15-18-12-9-10-13-19(18)20/h9-10,12-13,20-24,28-30H,2-8,11,14-17H2,1H3,(H,26,31)/t20?,21-,22-,23-,24-/m1/s1
InChIKeyFTHVWECPTFDQCS-XLSGDMFYSA-N
MW432.61 g/mol
LogP2.35
Rot. Bonds13

About N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 15959278) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID15959278
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC NameN-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-11-14-27-21(23(29)24(30)22(27)17-28)16-26-25(31)20-15-18-12-9-10-13-19(18)20/h9-10,12-13,20-24,28-30H,2-8,11,14-17H2,1H3,(H,26,31)/t20?,21-,22-,23-,24-/m1/s1
InChIKeyFTHVWECPTFDQCS-XLSGDMFYSA-N
XLogP2.35
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 15959266
N-((3S,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-pyrrolidin-2-ylmethyl)-3-phenyl-propionamide
CID 118718743
(2S)-2-cyclopentyl-2-phenyl-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-1-ium-2-yl]methyl]acetamide
CID 72199692
N-[4-[(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide
CID 71770781
N-[4-[(2R,3R,4R,5R)-2-ethyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]butyl]-2-(9H-fluoren-9-yl)acetamide
CID 71770783
N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 137631341
2-(3,4-difluorophenyl)-N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 137631469
N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 137632246
2-cyclopentyl-N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 137633328
N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-phenylbenzamide
CID 137635508
2-(2,4-difluorophenyl)-N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 137641680
N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 137647146

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 15959278) is N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is FTHVWECPTFDQCS-XLSGDMFYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-11-14-27-21(23(29)24(30)22(27)17-28)16-26-25(31)20-15-18-12-9-10-13-19(18)20/h9-10,12-13,20-24,28-30H,2-8,11,14-17H2,1H3,(H,26,31)/t20?,21-,22-,23-,24-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 432.61 g/mol, XLogP of 2.35, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 15959278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).