trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide

C25H40N2O8 — CID 52945157

IUPACtrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCOc1ccc(NC(=O)C(NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)C(C)O)cc1
InChIInChI=1S/C25H40N2O8/c1-3-4-5-6-7-8-13-35-18-11-9-17(10-12-18)26-23(32)21(16(2)28)27-24(33)25(34)14-19(29)22(31)20(30)15-25/h9-12,16,19-22,28-31,34H,3-8,13-15H2,1-2H3,(H,26,32)(H,27,33)/t16?,19-,20-,21?,22?,25?/m1/s1
InChIKeyVFKYWENFHUNGIR-OCQLHNPPSA-N
MW496.60 g/mol
LogP0.84
Rot. Bonds13

About trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide

trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 52945157) has the molecular formula C25H40N2O8 and a molecular weight of 496.60 g/mol. Its IUPAC name is trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide
PubChem CID52945157
Molecular FormulaC25H40N2O8
Molecular Weight496.60 g/mol
Exact Mass496.28
IUPAC Nametrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCOc1ccc(NC(=O)C(NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)C(C)O)cc1
InChIInChI=1S/C25H40N2O8/c1-3-4-5-6-7-8-13-35-18-11-9-17(10-12-18)26-23(32)21(16(2)28)27-24(33)25(34)14-19(29)22(31)20(30)15-25/h9-12,16,19-22,28-31,34H,3-8,13-15H2,1-2H3,(H,26,32)(H,27,33)/t16?,19-,20-,21?,22?,25?/m1/s1
InChIKeyVFKYWENFHUNGIR-OCQLHNPPSA-N
XLogP0.84
TPSA168.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 50.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide (CID 52945157) is trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCOc1ccc(NC(=O)C(NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)C(C)O)cc1.
What is the InChIKey of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is VFKYWENFHUNGIR-OCQLHNPPSA-N. The full InChI is InChI=1S/C25H40N2O8/c1-3-4-5-6-7-8-13-35-18-11-9-17(10-12-18)26-23(32)21(16(2)28)27-24(33)25(34)14-19(29)22(31)20(30)15-25/h9-12,16,19-22,28-31,34H,3-8,13-15H2,1-2H3,(H,26,32)(H,27,33)/t16?,19-,20-,21?,22?,25?/m1/s1.
What are the key properties of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide?
trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 0.84, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-[3-hydroxy-1-(4-octoxyanilino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 52945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).