About N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (PubChem CID 139300955) has the molecular formula C31H28Cl2N4O3
and a molecular weight of 575.50 g/mol. Its IUPAC name is N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide |
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| PubChem CID | 139300955 |
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| Molecular Formula | C31H28Cl2N4O3 |
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| Molecular Weight | 575.50 g/mol |
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| Exact Mass | 574.15 |
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| IUPAC Name | N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide |
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| SMILES | CC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)NC(Cc3ccc(C#N)cc3)C(N)=O)c2)o1)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C31H28Cl2N4O3/c1-31(2,22-8-10-23(32)11-9-22)36-18-24-12-14-28(40-24)21-7-13-26(33)25(16-21)30(39)37-27(29(35)38)15-19-3-5-20(17-34)6-4-19/h3-14,16,27,36H,15,18H2,1-2H3,(H2,35,38)(H,37,39) |
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| InChIKey | DZWTVHSBXOVCGZ-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 121.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.50 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (CID 139300955) is N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is CC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)NC(Cc3ccc(C#N)cc3)C(N)=O)c2)o1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The InChIKey is DZWTVHSBXOVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O3/c1-31(2,22-8-10-23(32)11-9-22)36-18-24-12-14-28(40-24)21-7-13-26(33)25(16-21)30(39)37-27(29(35)38)15-19-3-5-20(17-34)6-4-19/h3-14,16,27,36H,15,18H2,1-2H3,(H2,35,38)(H,37,39).
What are the key properties of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide has a molecular weight of 575.50 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139300955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).