methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

C28H42F2N6O3 — CID 162729997

IUPACmethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(CN2CC(C(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C28H42F2N6O3/c1-6-9-20(10-8-13-37)15-34(3)18-25(35(4)32)26(31)24-12-11-21(23(7-2)33-24)16-36-17-22(27(38)39-5)14-28(29,30)19-36/h8,10-13,15,22H,6-7,9,14,16-19,31-32H2,1-5H3/b10-8-,20-15-,26-25-
InChIKeyQHEZAOGWOODGNO-SYEPJWAZSA-N
MW548.68 g/mol
LogP3.08
Rot. Bonds13

About methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162729997) has the molecular formula C28H42F2N6O3 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID162729997
Molecular FormulaC28H42F2N6O3
Molecular Weight548.68 g/mol
Exact Mass548.33
IUPAC Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(CN2CC(C(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C28H42F2N6O3/c1-6-9-20(10-8-13-37)15-34(3)18-25(35(4)32)26(31)24-12-11-21(23(7-2)33-24)16-36-17-22(27(38)39-5)14-28(29,30)19-36/h8,10-13,15,22H,6-7,9,14,16-19,31-32H2,1-5H3/b10-8-,20-15-,26-25-
InChIKeyQHEZAOGWOODGNO-SYEPJWAZSA-N
XLogP3.08
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162729997) is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(CN2CC(C(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N.
What is the InChIKey of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is QHEZAOGWOODGNO-SYEPJWAZSA-N. The full InChI is InChI=1S/C28H42F2N6O3/c1-6-9-20(10-8-13-37)15-34(3)18-25(35(4)32)26(31)24-12-11-21(23(7-2)33-24)16-36-17-22(27(38)39-5)14-28(29,30)19-36/h8,10-13,15,22H,6-7,9,14,16-19,31-32H2,1-5H3/b10-8-,20-15-,26-25-.
What are the key properties of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 3.08, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl-[(1Z,3Z)-5-oxo-2-propylpenta-1,3-dienyl]amino]prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162729997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).