About 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10670418) has the molecular formula C19H23N5O7
and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid |
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| PubChem CID | 10670418 |
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| Molecular Formula | C19H23N5O7 |
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| Molecular Weight | 433.42 g/mol |
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| Exact Mass | 433.16 |
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| IUPAC Name | 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid |
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| SMILES | [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OC)C(=O)[C@@H]2CC(=O)O)cc1 |
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| InChI | InChI=1S/C19H23N5O7/c1-31-16(28)10-23-6-7-24(13(19(23)30)8-15(26)27)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)/t13-/m0/s1 |
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| InChIKey | RXIOXTFLJJOEFS-ZDUSSCGKSA-N |
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| XLogP | -1.61 |
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| TPSA | 183.19 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 433.42 |
| LogP ≤ 5 | -1.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid (CID 10670418) is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OC)C(=O)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is RXIOXTFLJJOEFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O7/c1-31-16(28)10-23-6-7-24(13(19(23)30)8-15(26)27)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 433.42 g/mol, XLogP of -1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).