CID 71580338

C23H44N2O5 — CID 71580338

IUPACN-cyclohexyl-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
SMILESCC(C)(C)C(=O)N(CCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2CCCCC2
InChIInChI=1S/C23H44N2O5/c1-23(2,3)22(30)25(17-11-7-6-8-12-17)14-10-5-4-9-13-24-15-19(27)21(29)20(28)18(24)16-26/h17-21,26-29H,4-16H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyDWMQGQSPNDGKJC-PLACYPQZSA-N
MW428.60 g/mol
LogP2.30
Rot. Bonds10

About CID 71580338

CID 71580338 (PubChem CID 71580338) has the molecular formula C23H44N2O5 and a molecular weight of 428.60 g/mol. Its IUPAC name is N-cyclohexyl-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide.

Molecular Properties

Compound NameCID 71580338
PubChem CID71580338
Molecular FormulaC23H44N2O5
Molecular Weight428.60 g/mol
Exact Mass428.33
IUPAC NameN-cyclohexyl-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
SMILESCC(C)(C)C(=O)N(CCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2CCCCC2
InChIInChI=1S/C23H44N2O5/c1-23(2,3)22(30)25(17-11-7-6-8-12-17)14-10-5-4-9-13-24-15-19(27)21(29)20(28)18(24)16-26/h17-21,26-29H,4-16H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyDWMQGQSPNDGKJC-PLACYPQZSA-N
XLogP2.30
TPSA104.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity518

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.30
H-Bond Donors ≤ 54
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 CID 71580338?
The IUPAC name of CID 71580338 (CID 71580338) is N-cyclohexyl-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide.
What is the SMILES notation for CID 71580338?
The canonical SMILES for CID 71580338 is CC(C)(C)C(=O)N(CCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2CCCCC2.
What is the InChIKey of CID 71580338?
The InChIKey is DWMQGQSPNDGKJC-PLACYPQZSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-23(2,3)22(30)25(17-11-7-6-8-12-17)14-10-5-4-9-13-24-15-19(27)21(29)20(28)18(24)16-26/h17-21,26-29H,4-16H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of CID 71580338?
CID 71580338 has a molecular weight of 428.60 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71580338 is sourced from PubChem (CID 71580338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).