About (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
(2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138529) has the molecular formula C30H35N5O3
and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid |
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| PubChem CID | 118138529 |
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| Molecular Formula | C30H35N5O3 |
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| Molecular Weight | 513.64 g/mol |
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| Exact Mass | 513.27 |
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| IUPAC Name | (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid |
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| SMILES | N/C(=N\Cc1ccccc1N1CCC(Cc2ccccc2)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 |
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| InChI | InChI=1S/C30H35N5O3/c31-26(29(37)38)19-22-10-12-24(13-11-22)28(36)34-30(32)33-20-25-8-4-5-9-27(25)35-16-14-23(15-17-35)18-21-6-2-1-3-7-21/h1-13,23,26H,14-20,31H2,(H,37,38)(H3,32,33,34,36)/t26-/m0/s1 |
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| InChIKey | PPAWYWHWDDQEAJ-SANMLTNESA-N |
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| XLogP | 3.34 |
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| TPSA | 134.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.64 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138529) is (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCC(Cc2ccccc2)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PPAWYWHWDDQEAJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N5O3/c31-26(29(37)38)19-22-10-12-24(13-11-22)28(36)34-30(32)33-20-25-8-4-5-9-27(25)35-16-14-23(15-17-35)18-21-6-2-1-3-7-21/h1-13,23,26H,14-20,31H2,(H,37,38)(H3,32,33,34,36)/t26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 513.64 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).