About (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide (PubChem CID 155519196) has the molecular formula C24H33N5O5S
and a molecular weight of 503.63 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide.
Molecular Properties
| Compound Name | (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide |
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| PubChem CID | 155519196 |
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| Molecular Formula | C24H33N5O5S |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide |
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| SMILES | Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(C)ccn2)cc1 |
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| InChI | InChI=1S/C24H33N5O5S/c1-16-6-8-18(9-7-16)35(33,34)29-20(15-21(30)28-24(3,4)5)23(32)27-13-12-26-22(31)19-14-17(2)10-11-25-19/h6-11,14,20,29H,12-13,15H2,1-5H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1 |
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| InChIKey | CGECKOKRIYSZQM-FQEVSTJZSA-N |
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| XLogP | 1.20 |
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| TPSA | 146.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 1.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide (CID 155519196) is (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(C)ccn2)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide?
The InChIKey is CGECKOKRIYSZQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-16-6-8-18(9-7-16)35(33,34)29-20(15-21(30)28-24(3,4)5)23(32)27-13-12-26-22(31)19-14-17(2)10-11-25-19/h6-11,14,20,29H,12-13,15H2,1-5H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide?
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide has a molecular weight of 503.63 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[2-[(4-methylpyridine-2-carbonyl)amino]ethyl]butanediamide is sourced from PubChem (CID 155519196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).