(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide

C26H46N2O5 — CID 71485656

IUPAC(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESCCCCN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1C(=O)NCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O5/c1-2-3-8-28-21(16-29)23(30)24(31)22(28)25(32)27-7-5-4-6-9-33-17-26-13-18-10-19(14-26)12-20(11-18)15-26/h18-24,29-31H,2-17H2,1H3,(H,27,32)/t18?,19?,20?,21-,22+,23+,24-,26?/m1/s1
InChIKeyJUEKQDYXUAIYRD-XDIAKIMWSA-N
MW466.66 g/mol
LogP2.07
Rot. Bonds13

About (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide

(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide (PubChem CID 71485656) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
PubChem CID71485656
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESCCCCN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1C(=O)NCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O5/c1-2-3-8-28-21(16-29)23(30)24(31)22(28)25(32)27-7-5-4-6-9-33-17-26-13-18-10-19(14-26)12-20(11-18)15-26/h18-24,29-31H,2-17H2,1H3,(H,27,32)/t18?,19?,20?,21-,22+,23+,24-,26?/m1/s1
InChIKeyJUEKQDYXUAIYRD-XDIAKIMWSA-N
XLogP2.07
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 52.07
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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Related Compounds

(2R,3S,4S,5S)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71484733
(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 71486193
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
CID 45378462
(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485510
(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 71485509
(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
CID 70691535
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide
CID 73335247

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide (CID 71485656) is (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide is CCCCN1[C@H](CO)[C@H](O)[C@H](O)[C@H]1C(=O)NCCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is JUEKQDYXUAIYRD-XDIAKIMWSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-2-3-8-28-21(16-29)23(30)24(31)22(28)25(32)27-7-5-4-6-9-33-17-26-13-18-10-19(14-26)12-20(11-18)15-26/h18-24,29-31H,2-17H2,1H3,(H,27,32)/t18?,19?,20?,21-,22+,23+,24-,26?/m1/s1.
What are the key properties of (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 466.66 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71485656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).