About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 71580911) has the molecular formula C27H32N4O3
and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate |
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| PubChem CID | 71580911 |
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| Molecular Formula | C27H32N4O3 |
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| Molecular Weight | 460.58 g/mol |
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| Exact Mass | 460.25 |
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| IUPAC Name | methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate |
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| SMILES | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C)cc3)cc2)[nH]1)C(C)C |
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| InChI | InChI=1S/C27H32N4O3/c1-17(2)24(30-27(33)34-4)26(32)31-15-5-6-23(31)25-28-16-22(29-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,28,29)(H,30,33)/t23-,24-/m0/s1 |
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| InChIKey | MUQZRZFHRPCVBX-ZEQRLZLVSA-N |
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| XLogP | 5.10 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.58 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 71580911) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is MUQZRZFHRPCVBX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17(2)24(30-27(33)34-4)26(32)31-15-5-6-23(31)25-28-16-22(29-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,28,29)(H,30,33)/t23-,24-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).