About ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 10929680) has the molecular formula C29H35N5O4S
and a molecular weight of 549.70 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
Molecular Properties
| Compound Name | ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate |
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| PubChem CID | 10929680 |
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| Molecular Formula | C29H35N5O4S |
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| Molecular Weight | 549.70 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate |
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| SMILES | CCOC(=O)[C@H](CC(C)C)N(Cc1cccc(N)c1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 |
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| InChI | InChI=1S/C29H35N5O4S/c1-5-38-29(35)28(15-20(2)3)34(19-23-7-6-8-24(30)16-23)39(36,37)25-11-9-22(10-12-25)18-33-21(4)32-26-17-31-14-13-27(26)33/h6-14,16-17,20,28H,5,15,18-19,30H2,1-4H3/t28-/m0/s1 |
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| InChIKey | WDGVCKZAMNPKAA-NDEPHWFRSA-N |
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| XLogP | 4.54 |
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| TPSA | 120.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.70 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (CID 10929680) is ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(Cc1cccc(N)c1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is WDGVCKZAMNPKAA-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-38-29(35)28(15-20(2)3)34(19-23-7-6-8-24(30)16-23)39(36,37)25-11-9-22(10-12-25)18-33-21(4)32-26-17-31-14-13-27(26)33/h6-14,16-17,20,28H,5,15,18-19,30H2,1-4H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 549.70 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 10929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).