N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C21H32N2O5 — CID 71770660

IUPACN-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCc2ccccc2C1
InChIInChI=1S/C21H32N2O5/c24-13-17-19(26)20(27)18(25)12-23(17)10-4-3-9-22-21(28)16-8-7-14-5-1-2-6-15(14)11-16/h1-2,5-6,16-20,24-27H,3-4,7-13H2,(H,22,28)/t16?,17-,18+,19-,20-/m1/s1
InChIKeySYQRNTJYAAQKGH-DGDSNLKDSA-N
MW392.50 g/mol
LogP-0.55
Rot. Bonds7

About N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 71770660) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID71770660
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC NameN-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCc2ccccc2C1
InChIInChI=1S/C21H32N2O5/c24-13-17-19(26)20(27)18(25)12-23(17)10-4-3-9-22-21(28)16-8-7-14-5-1-2-6-15(14)11-16/h1-2,5-6,16-20,24-27H,3-4,7-13H2,(H,22,28)/t16?,17-,18+,19-,20-/m1/s1
InChIKeySYQRNTJYAAQKGH-DGDSNLKDSA-N
XLogP-0.55
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5,6,7,8-Tetrahydronaphthalen-2-Yl)butanoyl]-Beta-D-Glucopyranosylamine
CID 76210613
(1S,2S,5S)-N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-2-ethyl-5-hydroxy-5-phenethylcyclohexanecarboxamide
CID 52949581
2-(9H-fluoren-9-yl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71770659
3,3,3-triphenyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]propanamide
CID 71770661
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71770663
(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 118710048
N-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 137652643
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 139258463
N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 139258507
2-[2-(trifluoromethyl)phenyl]-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71769144
2-(4-fluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71769145
2-(2,4-difluorophenyl)-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71769146

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 71770660) is N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCc2ccccc2C1.
What is the InChIKey of N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is SYQRNTJYAAQKGH-DGDSNLKDSA-N. The full InChI is InChI=1S/C21H32N2O5/c24-13-17-19(26)20(27)18(25)12-23(17)10-4-3-9-22-21(28)16-8-7-14-5-1-2-6-15(14)11-16/h1-2,5-6,16-20,24-27H,3-4,7-13H2,(H,22,28)/t16?,17-,18+,19-,20-/m1/s1.
What are the key properties of N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of -0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 71770660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).