About 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (PubChem CID 70046173) has the molecular formula C19H25ClN6O7
and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.
Molecular Properties
| Compound Name | 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride |
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| PubChem CID | 70046173 |
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| Molecular Formula | C19H25ClN6O7 |
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| Molecular Weight | 484.90 g/mol |
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| Exact Mass | 484.15 |
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| IUPAC Name | 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride |
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| SMILES | CN(CC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O)C(=O)c1ccc(N=C(N)N)cc1.Cl |
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| InChI | InChI=1S/C19H24N6O7.ClH/c1-23(17(31)11-2-4-12(5-3-11)22-19(20)21)9-14(26)25-7-6-24(10-16(29)30)18(32)13(25)8-15(27)28;/h2-5,13H,6-10H2,1H3,(H,27,28)(H,29,30)(H4,20,21,22);1H/t13-;/m0./s1 |
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| InChIKey | MJAIYWAAJDBZPX-ZOWNYOTGSA-N |
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| XLogP | -1.32 |
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| TPSA | 199.93 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 484.90 |
| LogP ≤ 5 | -1.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (CID 70046173) is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is CN(CC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O)C(=O)c1ccc(N=C(N)N)cc1.Cl.
What is the InChIKey of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The InChIKey is MJAIYWAAJDBZPX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H24N6O7.ClH/c1-23(17(31)11-2-4-12(5-3-11)22-19(20)21)9-14(26)25-7-6-24(10-16(29)30)18(32)13(25)8-15(27)28;/h2-5,13H,6-10H2,1H3,(H,27,28)(H,29,30)(H4,20,21,22);1H/t13-;/m0./s1.
What are the key properties of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride has a molecular weight of 484.90 g/mol, XLogP of -1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70046173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).