About (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 118711628) has the molecular formula C22H24ClN5O5S
and a molecular weight of 505.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide |
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| PubChem CID | 118711628 |
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| Molecular Formula | C22H24ClN5O5S |
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| Molecular Weight | 505.98 g/mol |
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| Exact Mass | 505.12 |
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| IUPAC Name | (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide |
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| SMILES | CS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cccc(Cl)c1 |
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| InChI | InChI=1S/C22H24ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-9,13,18,20,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t18-,20-/m0/s1 |
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| InChIKey | OWKQZWZENLZUDI-ICSRJNTNSA-N |
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| XLogP | 0.41 |
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| TPSA | 157.26 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.98 |
| LogP ≤ 5 | 0.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 118711628) is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is CS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is OWKQZWZENLZUDI-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H24ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-9,13,18,20,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 505.98 g/mol, XLogP of 0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 118711628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).