About tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate (PubChem CID 131997742) has the molecular formula C25H35N7O5
and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate |
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| PubChem CID | 131997742 |
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| Molecular Formula | C25H35N7O5 |
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| Molecular Weight | 513.60 g/mol |
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| Exact Mass | 513.27 |
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| IUPAC Name | tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate |
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| SMILES | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C25H35N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h12-14H,7-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34) |
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| InChIKey | GKBNCHFXERWSCQ-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 155.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.60 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate (CID 131997742) is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?
The InChIKey is GKBNCHFXERWSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h12-14H,7-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34).
What are the key properties of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate?
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate has a molecular weight of 513.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate is sourced from PubChem (CID 131997742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).