About N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide
N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide (PubChem CID 18726359) has the molecular formula C30H37N7O4
and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide.
Molecular Properties
| Compound Name | N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide |
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| PubChem CID | 18726359 |
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| Molecular Formula | C30H37N7O4 |
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| Molecular Weight | 559.67 g/mol |
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| Exact Mass | 559.29 |
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| IUPAC Name | N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide |
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| SMILES | CCC(NC(=O)C(C)N1CCCCC(NC(=O)c2cccc(C)c2)C1=O)C(=O)Cn1nnnc1Cc1ccccc1 |
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| InChI | InChI=1S/C30H37N7O4/c1-4-24(26(38)19-37-27(33-34-35-37)18-22-12-6-5-7-13-22)31-28(39)21(3)36-16-9-8-15-25(30(36)41)32-29(40)23-14-10-11-20(2)17-23/h5-7,10-14,17,21,24-25H,4,8-9,15-16,18-19H2,1-3H3,(H,31,39)(H,32,40) |
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| InChIKey | FIKMQGGMSNECHJ-UHFFFAOYSA-N |
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| XLogP | 2.24 |
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| TPSA | 139.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.67 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide (CID 18726359) is N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide is CCC(NC(=O)C(C)N1CCCCC(NC(=O)c2cccc(C)c2)C1=O)C(=O)Cn1nnnc1Cc1ccccc1.
What is the InChIKey of N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide?
The InChIKey is FIKMQGGMSNECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-4-24(26(38)19-37-27(33-34-35-37)18-22-12-6-5-7-13-22)31-28(39)21(3)36-16-9-8-15-25(30(36)41)32-29(40)23-14-10-11-20(2)17-23/h5-7,10-14,17,21,24-25H,4,8-9,15-16,18-19H2,1-3H3,(H,31,39)(H,32,40).
What are the key properties of N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide?
N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide has a molecular weight of 559.67 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide is sourced from PubChem (CID 18726359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).