About 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide (PubChem CID 25031099) has the molecular formula C23H31N7O4S
and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide.
Molecular Properties
| Compound Name | 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide |
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| PubChem CID | 25031099 |
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| Molecular Formula | C23H31N7O4S |
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| Molecular Weight | 501.61 g/mol |
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| Exact Mass | 501.22 |
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| IUPAC Name | 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide |
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| SMILES | [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1 |
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| InChI | InChI=1S/C23H31N7O4S/c24-8-7-21(31)28-18-5-2-6-19(15-18)35(33,34)29-20(23(32)30-11-9-27-10-12-30)14-16-3-1-4-17(13-16)22(25)26/h1-6,13,15,20,27,29H,7-12,14,24H2,(H3,25,26)(H,28,31)/t20-/m0/s1 |
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| InChIKey | IDRHKJAGRANANS-FQEVSTJZSA-N |
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| XLogP | -0.42 |
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| TPSA | 183.50 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.61 |
| LogP ≤ 5 | -0.42 |
| H-Bond Donors ≤ 5 | 6 |
| 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 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide (CID 25031099) is 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1.
What is the InChIKey of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is IDRHKJAGRANANS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N7O4S/c24-8-7-21(31)28-18-5-2-6-19(15-18)35(33,34)29-20(23(32)30-11-9-27-10-12-30)14-16-3-1-4-17(13-16)22(25)26/h1-6,13,15,20,27,29H,7-12,14,24H2,(H3,25,26)(H,28,31)/t20-/m0/s1.
What are the key properties of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 501.61 g/mol, XLogP of -0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25031099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).