tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate

C34H53N3O4 — CID 131635621

IUPACtert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32(38)31(37-33(39)41-34(2,3)4)27-40-26-28-21-20-23-30(36-28)29-22-18-19-25-35-29/h17-25,31-32,38H,5-16,26-27H2,1-4H3,(H,37,39)/b24-17+/t31-,32+/m0/s1
InChIKeyIIOXCXUVOHKLSF-DJLQUPMRSA-N
MW567.82 g/mol
LogP8.17
Rot. Bonds20

About tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate (PubChem CID 131635621) has the molecular formula C34H53N3O4 and a molecular weight of 567.82 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate
PubChem CID131635621
Molecular FormulaC34H53N3O4
Molecular Weight567.82 g/mol
Exact Mass567.40
IUPAC Nametert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32(38)31(37-33(39)41-34(2,3)4)27-40-26-28-21-20-23-30(36-28)29-22-18-19-25-35-29/h17-25,31-32,38H,5-16,26-27H2,1-4H3,(H,37,39)/b24-17+/t31-,32+/m0/s1
InChIKeyIIOXCXUVOHKLSF-DJLQUPMRSA-N
XLogP8.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 169434896
tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
CID 101457063
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725
[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
CID 142003269
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate (CID 131635621) is tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate?
The InChIKey is IIOXCXUVOHKLSF-DJLQUPMRSA-N. The full InChI is InChI=1S/C34H53N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32(38)31(37-33(39)41-34(2,3)4)27-40-26-28-21-20-23-30(36-28)29-22-18-19-25-35-29/h17-25,31-32,38H,5-16,26-27H2,1-4H3,(H,37,39)/b24-17+/t31-,32+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate has a molecular weight of 567.82 g/mol, XLogP of 8.17, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-2-yl]carbamate is sourced from PubChem (CID 131635621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).