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

C22H39ClN2O5 — CID 71485509

IUPAC(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O5.ClH/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22;/h14-20,24-27H,1-13H2,(H,23,28);1H/t14?,15?,16?,17-,18-,19+,20-,22?;/m1./s1
InChIKeyATWPMDNWCIVTQA-QAHDWTTLSA-N
MW447.02 g/mol
LogP0.98
Rot. Bonds10

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

(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 71485509) has the molecular formula C22H39ClN2O5 and a molecular weight of 447.02 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID71485509
Molecular FormulaC22H39ClN2O5
Molecular Weight447.02 g/mol
Exact Mass446.25
IUPAC Name(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O5.ClH/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22;/h14-20,24-27H,1-13H2,(H,23,28);1H/t14?,15?,16?,17-,18-,19+,20-,22?;/m1./s1
InChIKeyATWPMDNWCIVTQA-QAHDWTTLSA-N
XLogP0.98
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 50.98
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

(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485510
(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 71486193
(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485656
(2R,3S,4S,5S)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71484733
(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485924
(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
CID 45379775
(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
CID 45378462
(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
CID 70691535
1-(hept-6-enoxymethyl)adamantane
CID 53248072
(2R,3R,4S,5S)-5-[5-(1-adamantyl)pentoxy]-2-(hydroxymethyl)piperidine-3,4-diol
CID 102274242
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218
1-(hex-5-ynoxymethyl)adamantane
CID 45379888

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 71485509) is (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ATWPMDNWCIVTQA-QAHDWTTLSA-N. The full InChI is InChI=1S/C22H38N2O5.ClH/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22;/h14-20,24-27H,1-13H2,(H,23,28);1H/t14?,15?,16?,17-,18-,19+,20-,22?;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 447.02 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 71485509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).