About 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate
4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 155095878) has the molecular formula C18H23N5O6
and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate.
Molecular Properties
| Compound Name | 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate |
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| PubChem CID | 155095878 |
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| Molecular Formula | C18H23N5O6 |
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| Molecular Weight | 405.41 g/mol |
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| Exact Mass | 405.16 |
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| IUPAC Name | 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate |
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| SMILES | [H]/N=C(/N=C(\N)NC(=O)OCc1cccc(COC(=O)/C=C/C(=O)OC)c1)N(C)C |
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| InChI | InChI=1S/C18H23N5O6/c1-23(2)17(20)21-16(19)22-18(26)29-11-13-6-4-5-12(9-13)10-28-15(25)8-7-14(24)27-3/h4-9H,10-11H2,1-3H3,(H4,19,20,21,22,26)/b8-7+ |
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| InChIKey | YNINJVJUXDWGLF-BQYQJAHWSA-N |
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| XLogP | 0.50 |
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| TPSA | 156.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 405.41 |
| LogP ≤ 5 | 0.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate (CID 155095878) is 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate is [H]/N=C(/N=C(\N)NC(=O)OCc1cccc(COC(=O)/C=C/C(=O)OC)c1)N(C)C.
What is the InChIKey of 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is YNINJVJUXDWGLF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-23(2)17(20)21-16(19)22-18(26)29-11-13-6-4-5-12(9-13)10-28-15(25)8-7-14(24)27-3/h4-9H,10-11H2,1-3H3,(H4,19,20,21,22,26)/b8-7+.
What are the key properties of 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 405.41 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 155095878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).