tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate

C23H37N3O4 — CID 142307579

IUPACtert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate
SMILESC=C(COc1cc(C)nc(C)c1)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C23H37N3O4/c1-8-21(27)26-20(11-9-10-12-24-22(28)30-23(5,6)7)16(2)15-29-19-13-17(3)25-18(4)14-19/h13-14,20H,2,8-12,15H2,1,3-7H3,(H,24,28)(H,26,27)
InChIKeyFGUHMLUGRSBXQD-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.22
Rot. Bonds11

About tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate

tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate (PubChem CID 142307579) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate
PubChem CID142307579
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate
SMILESC=C(COc1cc(C)nc(C)c1)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C23H37N3O4/c1-8-21(27)26-20(11-9-10-12-24-22(28)30-23(5,6)7)16(2)15-29-19-13-17(3)25-18(4)14-19/h13-14,20H,2,8-12,15H2,1,3-7H3,(H,24,28)(H,26,27)
InChIKeyFGUHMLUGRSBXQD-UHFFFAOYSA-N
XLogP4.22
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate (CID 142307579) is tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate is C=C(COc1cc(C)nc(C)c1)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CC.
What is the InChIKey of tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate?
The InChIKey is FGUHMLUGRSBXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-8-21(27)26-20(11-9-10-12-24-22(28)30-23(5,6)7)16(2)15-29-19-13-17(3)25-18(4)14-19/h13-14,20H,2,8-12,15H2,1,3-7H3,(H,24,28)(H,26,27).
What are the key properties of tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate?
tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(propanoylamino)hept-6-enyl]carbamate is sourced from PubChem (CID 142307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).