About N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide
N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide (PubChem CID 58142575) has the molecular formula C47H85N15O5
and a molecular weight of 940.30 g/mol. Its IUPAC name is N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide.
Molecular Properties
| Compound Name | N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide |
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| PubChem CID | 58142575 |
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| Molecular Formula | C47H85N15O5 |
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| Molecular Weight | 940.30 g/mol |
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| Exact Mass | 939.69 |
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| IUPAC Name | N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide |
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| SMILES | CNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(=O)CC(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C47H85N15O5/c1-39(63)35-46(66)51-11-15-53(16-12-51)55-19-23-57(24-20-55)59-27-31-61(32-28-59)62-33-29-60(30-34-62)58-25-21-56(22-26-58)54-17-13-52(14-18-54)47(67)37-44(64)49-42-7-3-40(4-8-42)36-41-5-9-43(10-6-41)50-45(65)38-48-2/h40-43,48H,3-38H2,1-2H3,(H,49,64)(H,50,65) |
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| InChIKey | DQYDVHFANXMELT-UHFFFAOYSA-N |
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| XLogP | -1.35 |
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| TPSA | 160.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 940.30 |
| LogP ≤ 5 | -1.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The IUPAC name of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide (CID 58142575) is N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide is CNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(=O)CC(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The InChIKey is DQYDVHFANXMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N15O5/c1-39(63)35-46(66)51-11-15-53(16-12-51)55-19-23-57(24-20-55)59-27-31-61(32-28-59)62-33-29-60(30-34-62)58-25-21-56(22-26-58)54-17-13-52(14-18-54)47(67)37-44(64)49-42-7-3-40(4-8-42)36-41-5-9-43(10-6-41)50-45(65)38-48-2/h40-43,48H,3-38H2,1-2H3,(H,49,64)(H,50,65).
What are the key properties of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide has a molecular weight of 940.30 g/mol, XLogP of -1.35, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3-oxobutanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 58142575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).