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

C38H65ClN2O6 — CID 71486193

IUPAC(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H64N2O6.ClH/c41-23-32-34(42)35(43)33(40(32)8-4-2-6-10-46-25-38-20-29-14-30(21-38)16-31(15-29)22-38)36(44)39-7-3-1-5-9-45-24-37-17-26-11-27(18-37)13-28(12-26)19-37;/h26-35,41-43H,1-25H2,(H,39,44);1H/t26?,27?,28?,29?,30?,31?,32-,33-,34-,35-,37?,38?;/m0./s1
InChIKeyXVZBFIUZJHIMDC-IVOVGJLGSA-N
MW681.40 g/mol
LogP5.10
Rot. Bonds18

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

(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 71486193) has the molecular formula C38H65ClN2O6 and a molecular weight of 681.40 g/mol. Its IUPAC name is (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID71486193
Molecular FormulaC38H65ClN2O6
Molecular Weight681.40 g/mol
Exact Mass680.45
IUPAC Name(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H64N2O6.ClH/c41-23-32-34(42)35(43)33(40(32)8-4-2-6-10-46-25-38-20-29-14-30(21-38)16-31(15-29)22-38)36(44)39-7-3-1-5-9-45-24-37-17-26-11-27(18-37)13-28(12-26)19-37;/h26-35,41-43H,1-25H2,(H,39,44);1H/t26?,27?,28?,29?,30?,31?,32-,33-,34-,35-,37?,38?;/m0./s1
InChIKeyXVZBFIUZJHIMDC-IVOVGJLGSA-N
XLogP5.10
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.40
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485656
(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;hydrochloride
CID 71485509
(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485510
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
CID 70691535
1-(hept-6-enoxymethyl)adamantane
CID 53248072
(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
CID 45379775
N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 160578478
2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 123515284
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 71486193) is (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCCCCOCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XVZBFIUZJHIMDC-IVOVGJLGSA-N. The full InChI is InChI=1S/C38H64N2O6.ClH/c41-23-32-34(42)35(43)33(40(32)8-4-2-6-10-46-25-38-20-29-14-30(21-38)16-31(15-29)22-38)36(44)39-7-3-1-5-9-45-24-37-17-26-11-27(18-37)13-28(12-26)19-37;/h26-35,41-43H,1-25H2,(H,39,44);1H/t26?,27?,28?,29?,30?,31?,32-,33-,34-,35-,37?,38?;/m0./s1.
What are the key properties of (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 681.40 g/mol, XLogP of 5.10, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 71486193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).