4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide

C45H64N6O9 — CID 146612464

IUPAC4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(CC)CCN(C(=O)COCCOCCOCCOCCOC)CC2)cc1CC(=O)Nc1ccccn1
InChIInChI=1S/C45H64N6O9/c1-5-35-14-15-39(29-38(35)30-41(52)49-40-13-9-10-18-47-40)48-42(53)33-51(32-37-12-8-7-11-36(37)31-46-3)44(55)45(6-2)16-19-50(20-17-45)43(54)34-60-28-27-59-26-25-58-24-23-57-22-21-56-4/h7-15,18,29,46H,5-6,16-17,19-28,30-34H2,1-4H3,(H,48,53)(H,47,49,52)
InChIKeySDXDYXWCZUUBRV-UHFFFAOYSA-N
MW833.04 g/mol
LogP4.24
Rot. Bonds27

About 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide

4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 146612464) has the molecular formula C45H64N6O9 and a molecular weight of 833.04 g/mol. Its IUPAC name is 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID146612464
Molecular FormulaC45H64N6O9
Molecular Weight833.04 g/mol
Exact Mass832.47
IUPAC Name4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(CC)CCN(C(=O)COCCOCCOCCOCCOC)CC2)cc1CC(=O)Nc1ccccn1
InChIInChI=1S/C45H64N6O9/c1-5-35-14-15-39(29-38(35)30-41(52)49-40-13-9-10-18-47-40)48-42(53)33-51(32-37-12-8-7-11-36(37)31-46-3)44(55)45(6-2)16-19-50(20-17-45)43(54)34-60-28-27-59-26-25-58-24-23-57-22-21-56-4/h7-15,18,29,46H,5-6,16-17,19-28,30-34H2,1-4H3,(H,48,53)(H,47,49,52)
InChIKeySDXDYXWCZUUBRV-UHFFFAOYSA-N
XLogP4.24
TPSA169.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide (CID 146612464) is 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide is CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(CC)CCN(C(=O)COCCOCCOCCOCCOC)CC2)cc1CC(=O)Nc1ccccn1.
What is the InChIKey of 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is SDXDYXWCZUUBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N6O9/c1-5-35-14-15-39(29-38(35)30-41(52)49-40-13-9-10-18-47-40)48-42(53)33-51(32-37-12-8-7-11-36(37)31-46-3)44(55)45(6-2)16-19-50(20-17-45)43(54)34-60-28-27-59-26-25-58-24-23-57-22-21-56-4/h7-15,18,29,46H,5-6,16-17,19-28,30-34H2,1-4H3,(H,48,53)(H,47,49,52).
What are the key properties of 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide?
4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 833.04 g/mol, XLogP of 4.24, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]-N-[[2-(methylaminomethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 146612464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).