About [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate (PubChem CID 139408450) has the molecular formula C27H31N5O7
and a molecular weight of 537.57 g/mol. Its IUPAC name is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate.
Molecular Properties
| Compound Name | [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate |
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| PubChem CID | 139408450 |
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| Molecular Formula | C27H31N5O7 |
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| Molecular Weight | 537.57 g/mol |
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| Exact Mass | 537.22 |
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| IUPAC Name | [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate |
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| SMILES | COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O |
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| InChI | InChI=1S/C27H31N5O7/c1-16(2)12-21(29-17(3)33)25(36)28-14-23(34)39-15-32-22-11-10-19(24(35)18-8-6-5-7-9-18)13-20(22)30-26(32)31-27(37)38-4/h5-11,13,16,21H,12,14-15H2,1-4H3,(H,28,36)(H,29,33)(H,30,31,37)/t21-/m0/s1 |
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| InChIKey | GPVSABLELKSHPJ-NRFANRHFSA-N |
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| XLogP | 2.61 |
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| TPSA | 157.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.57 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate (CID 139408450) is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The canonical SMILES for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The InChIKey is GPVSABLELKSHPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N5O7/c1-16(2)12-21(29-17(3)33)25(36)28-14-23(34)39-15-32-22-11-10-19(24(35)18-8-6-5-7-9-18)13-20(22)30-26(32)31-27(37)38-4/h5-11,13,16,21H,12,14-15H2,1-4H3,(H,28,36)(H,29,33)(H,30,31,37)/t21-/m0/s1.
What are the key properties of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate has a molecular weight of 537.57 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 139408450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).