About N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide
N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 70163835) has the molecular formula C27H27N5O4
and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide |
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| PubChem CID | 70163835 |
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| Molecular Formula | C27H27N5O4 |
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| Molecular Weight | 485.54 g/mol |
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| Exact Mass | 485.21 |
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| IUPAC Name | N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide |
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| SMILES | COc1ccc(CC(=O)N[C@@H](C)C(=O)C2(N)N=C(c3ccccn3)c3ccccc3N(C)C2=O)cc1 |
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| InChI | InChI=1S/C27H27N5O4/c1-17(30-23(33)16-18-11-13-19(36-3)14-12-18)25(34)27(28)26(35)32(2)22-10-5-4-8-20(22)24(31-27)21-9-6-7-15-29-21/h4-15,17H,16,28H2,1-3H3,(H,30,33)/t17-,27?/m0/s1 |
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| InChIKey | VTSLEOIBFGPITK-OIGLVOGNSA-N |
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| XLogP | 1.88 |
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| TPSA | 126.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 485.54 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide (CID 70163835) is N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](C)C(=O)C2(N)N=C(c3ccccn3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is VTSLEOIBFGPITK-OIGLVOGNSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-17(30-23(33)16-18-11-13-19(36-3)14-12-18)25(34)27(28)26(35)32(2)22-10-5-4-8-20(22)24(31-27)21-9-6-7-15-29-21/h4-15,17H,16,28H2,1-3H3,(H,30,33)/t17-,27?/m0/s1.
What are the key properties of N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide?
N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 485.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-amino-1-methyl-2-oxo-5-pyridin-2-yl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 70163835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).