N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide

C24H44N2O11 — CID 20980822

IUPACN-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide
SMILESCCCCNC(=O)CCC1OC(OC2OC(CCC(=O)NCCCC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H44N2O11/c1-3-5-11-25-15(27)9-7-13-17(29)19(31)21(33)23(35-13)37-24-22(34)20(32)18(30)14(36-24)8-10-16(28)26-12-6-4-2/h13-14,17-24,29-34H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZTIMQYRMTQJVIA-UHFFFAOYSA-N
MW536.62 g/mol
LogP-1.99
Rot. Bonds14

About N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide

N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide (PubChem CID 20980822) has the molecular formula C24H44N2O11 and a molecular weight of 536.62 g/mol. Its IUPAC name is N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide
PubChem CID20980822
Molecular FormulaC24H44N2O11
Molecular Weight536.62 g/mol
Exact Mass536.29
IUPAC NameN-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide
SMILESCCCCNC(=O)CCC1OC(OC2OC(CCC(=O)NCCCC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H44N2O11/c1-3-5-11-25-15(27)9-7-13-17(29)19(31)21(33)23(35-13)37-24-22(34)20(32)18(30)14(36-24)8-10-16(28)26-12-6-4-2/h13-14,17-24,29-34H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZTIMQYRMTQJVIA-UHFFFAOYSA-N
XLogP-1.99
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 5-1.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide
CID 6710248
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
actinium;[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(pentanoylamino)propoxy]oxan-3-yl]azanide
CID 59894670
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
N-[3-[(2R,4R,5R)-3-acetamido-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 59921531
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
N-[3-[5-[4-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 21339764

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide?
The IUPAC name of N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide (CID 20980822) is N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide.
What is the SMILES notation for N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide?
The canonical SMILES for N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide is CCCCNC(=O)CCC1OC(OC2OC(CCC(=O)NCCCC)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide?
The InChIKey is ZTIMQYRMTQJVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O11/c1-3-5-11-25-15(27)9-7-13-17(29)19(31)21(33)23(35-13)37-24-22(34)20(32)18(30)14(36-24)8-10-16(28)26-12-6-4-2/h13-14,17-24,29-34H,3-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide?
N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide has a molecular weight of 536.62 g/mol, XLogP of -1.99, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide is sourced from PubChem (CID 20980822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).