About benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate
benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate (PubChem CID 67501865) has the molecular formula C36H47N7O3
and a molecular weight of 625.82 g/mol. Its IUPAC name is benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate |
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| PubChem CID | 67501865 |
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| Molecular Formula | C36H47N7O3 |
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| Molecular Weight | 625.82 g/mol |
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| Exact Mass | 625.37 |
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| IUPAC Name | benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate |
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| SMILES | CCCN(CCC)C1CCC(N(Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)C(=O)OCc2ccccc2)CC1 |
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| InChI | InChI=1S/C36H47N7O3/c1-3-22-41(23-4-2)31-14-16-32(17-15-31)43(36(45)46-27-29-8-6-5-7-9-29)24-28-10-12-30(13-11-28)35(44)42(25-33-37-18-19-38-33)26-34-39-20-21-40-34/h5-13,18-21,31-32H,3-4,14-17,22-27H2,1-2H3,(H,37,38)(H,39,40) |
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| InChIKey | PJNLFXNULHNGND-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 110.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.82 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate (CID 67501865) is benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate is CCCN(CCC)C1CCC(N(Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate?
The InChIKey is PJNLFXNULHNGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-3-22-41(23-4-2)31-14-16-32(17-15-31)43(36(45)46-27-29-8-6-5-7-9-29)24-28-10-12-30(13-11-28)35(44)42(25-33-37-18-19-38-33)26-34-39-20-21-40-34/h5-13,18-21,31-32H,3-4,14-17,22-27H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate?
benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate has a molecular weight of 625.82 g/mol, XLogP of 6.55, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[bis(1H-imidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-[4-(dipropylamino)cyclohexyl]carbamate is sourced from PubChem (CID 67501865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).