About tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate
tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate (PubChem CID 19071032) has the molecular formula C27H49N7O6
and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate |
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| PubChem CID | 19071032 |
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| Molecular Formula | C27H49N7O6 |
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| Molecular Weight | 567.73 g/mol |
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| Exact Mass | 567.37 |
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| IUPAC Name | tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate |
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| SMILES | [H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H49N7O6/c1-27(2,3)40-26(37)34-17-16-31(20-22(34)24(28)29)9-5-6-11-33-19-21(39-25(33)36)18-32-14-12-30(13-15-32)10-7-8-23(35)38-4/h21-22H,5-20H2,1-4H3,(H3,28,29) |
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| InChIKey | QNXXSETUFTVGIH-UHFFFAOYSA-N |
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| XLogP | 1.02 |
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| TPSA | 144.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.73 |
| LogP ≤ 5 | 1.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate (CID 19071032) is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate is [H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The InChIKey is QNXXSETUFTVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N7O6/c1-27(2,3)40-26(37)34-17-16-31(20-22(34)24(28)29)9-5-6-11-33-19-21(39-25(33)36)18-32-14-12-30(13-15-32)10-7-8-23(35)38-4/h21-22H,5-20H2,1-4H3,(H3,28,29).
What are the key properties of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 1.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 19071032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).