About 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide (PubChem CID 24789160) has the molecular formula C24H28ClN5O5
and a molecular weight of 501.97 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide.
Molecular Properties
| Compound Name | 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide |
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| PubChem CID | 24789160 |
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| Molecular Formula | C24H28ClN5O5 |
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| Molecular Weight | 501.97 g/mol |
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| Exact Mass | 501.18 |
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| IUPAC Name | 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide |
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| SMILES | NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C24H28ClN5O5/c25-18-7-4-16(5-8-18)13-23(32)28-20(15-22(26)31)17-6-9-19(21(14-17)30(34)35)27-10-2-12-29-11-1-3-24(29)33/h4-9,14,20,27H,1-3,10-13,15H2,(H2,26,31)(H,28,32) |
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| InChIKey | ALGCGZMAHOHBFT-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 147.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.97 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide (CID 24789160) is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide is NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?
The InChIKey is ALGCGZMAHOHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c25-18-7-4-16(5-8-18)13-23(32)28-20(15-22(26)31)17-6-9-19(21(14-17)30(34)35)27-10-2-12-29-11-1-3-24(29)33/h4-9,14,20,27H,1-3,10-13,15H2,(H2,26,31)(H,28,32).
What are the key properties of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?
3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide has a molecular weight of 501.97 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide is sourced from PubChem (CID 24789160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).