About N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide
N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 11705859) has the molecular formula C22H30N6O5S
and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide |
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| PubChem CID | 11705859 |
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| Molecular Formula | C22H30N6O5S |
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| Molecular Weight | 490.59 g/mol |
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| Exact Mass | 490.20 |
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| IUPAC Name | N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)cc1 |
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| InChI | InChI=1S/C22H30N6O5S/c1-17(29)25-18-4-6-20(7-5-18)34(32,33)27-13-11-26(12-14-27)21(30)8-9-24-16-22(31)28-10-2-3-19(28)15-23/h4-7,19,24H,2-3,8-14,16H2,1H3,(H,25,29)/t19-/m0/s1 |
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| InChIKey | KEJZQAMISBJAEB-IBGZPJMESA-N |
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| XLogP | -0.03 |
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| TPSA | 142.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 490.59 |
| LogP ≤ 5 | -0.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 11705859) is N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is KEJZQAMISBJAEB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-17(29)25-18-4-6-20(7-5-18)34(32,33)27-13-11-26(12-14-27)21(30)8-9-24-16-22(31)28-10-2-3-19(28)15-23/h4-7,19,24H,2-3,8-14,16H2,1H3,(H,25,29)/t19-/m0/s1.
What are the key properties of N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 490.59 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 11705859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).