4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid
C41H46N6O6 — CID 146612570
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid
SMILESCCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1CC(=O)Nc1ccccn1
InChIInChI=1S/C41H46N6O6/c1-4-28-16-17-34(23-33(28)24-36(48)45-35-11-7-8-20-43-35)44-37(49)27-47(26-32-10-6-5-9-31(32)25-42-3)40(53)41(2)18-21-46(22-19-41)38(50)29-12-14-30(15-13-29)39(51)52/h5-17,20,23,42H,4,18-19,21-22,24-27H2,1-3H3,(H,44,49)(H,51,52)(H,43,45,48)
InChIKeyIPWHCOLKMBRIDA-UHFFFAOYSA-N
MW718.86 g/mol
LogP5.15
Rot. Bonds14
About 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid
4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid (PubChem CID 146612570) has the molecular formula C41H46N6O6 and a molecular weight of 718.86 g/mol. Its IUPAC name is 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid |
|---|---|
| PubChem CID | 146612570 |
| Molecular Formula | C41H46N6O6 |
| Molecular Weight | 718.86 g/mol |
| Exact Mass | 718.35 |
| IUPAC Name | 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid |
| SMILES | CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1CC(=O)Nc1ccccn1 |
| InChI | InChI=1S/C41H46N6O6/c1-4-28-16-17-34(23-33(28)24-36(48)45-35-11-7-8-20-43-35)44-37(49)27-47(26-32-10-6-5-9-31(32)25-42-3)40(53)41(2)18-21-46(22-19-41)38(50)29-12-14-30(15-13-29)39(51)52/h5-17,20,23,42H,4,18-19,21-22,24-27H2,1-3H3,(H,44,49)(H,51,52)(H,43,45,48) |
| InChIKey | IPWHCOLKMBRIDA-UHFFFAOYSA-N |
| XLogP | 5.15 |
| TPSA | 161.04 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 718.86 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid (CID 146612570) is 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid is CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1CC(=O)Nc1ccccn1.
What is the InChIKey of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?
The InChIKey is IPWHCOLKMBRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O6/c1-4-28-16-17-34(23-33(28)24-36(48)45-35-11-7-8-20-43-35)44-37(49)27-47(26-32-10-6-5-9-31(32)25-42-3)40(53)41(2)18-21-46(22-19-41)38(50)29-12-14-30(15-13-29)39(51)52/h5-17,20,23,42H,4,18-19,21-22,24-27H2,1-3H3,(H,44,49)(H,51,52)(H,43,45,48).
What are the key properties of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?
4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 718.86 g/mol, XLogP of 5.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 146612570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146612570 — identifiers, structure, computed properties (public domain)
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