N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide

C27H48N2O5 — CID 71580559

IUPACN-(1-adamantyl)-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](O)[C@@H](O)[C@H](O)[C@H]1CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O5/c1-26(2,3)25(34)29(27-13-18-10-19(14-27)12-20(11-18)15-27)9-7-5-4-6-8-28-16-22(31)24(33)23(32)21(28)17-30/h18-24,30-33H,4-17H2,1-3H3/t18?,19?,20?,21-,22+,23-,24-,27?/m1/s1
InChIKeyCGBRFGIKFKBSBQ-DSRLFJKWSA-N
MW480.69 g/mol
LogP2.15
Rot. Bonds9

About N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide

N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide (PubChem CID 71580559) has the molecular formula C27H48N2O5 and a molecular weight of 480.69 g/mol. Its IUPAC name is N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
PubChem CID71580559
Molecular FormulaC27H48N2O5
Molecular Weight480.69 g/mol
Exact Mass480.36
IUPAC NameN-(1-adamantyl)-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](O)[C@@H](O)[C@H](O)[C@H]1CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O5/c1-26(2,3)25(34)29(27-13-18-10-19(14-27)12-20(11-18)15-27)9-7-5-4-6-8-28-16-22(31)24(33)23(32)21(28)17-30/h18-24,30-33H,4-17H2,1-3H3/t18?,19?,20?,21-,22+,23-,24-,27?/m1/s1
InChIKeyCGBRFGIKFKBSBQ-DSRLFJKWSA-N
XLogP2.15
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 52.15
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 N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The IUPAC name of N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide (CID 71580559) is N-(1-adamantyl)-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 N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The canonical SMILES for N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide is CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The InChIKey is CGBRFGIKFKBSBQ-DSRLFJKWSA-N. The full InChI is InChI=1S/C27H48N2O5/c1-26(2,3)25(34)29(27-13-18-10-19(14-27)12-20(11-18)15-27)9-7-5-4-6-8-28-16-22(31)24(33)23(32)21(28)17-30/h18-24,30-33H,4-17H2,1-3H3/t18?,19?,20?,21-,22+,23-,24-,27?/m1/s1.
What are the key properties of N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide has a molecular weight of 480.69 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2,2-dimethyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide is sourced from PubChem (CID 71580559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).