About [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
[(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate (PubChem CID 118737329) has the molecular formula C31H28F2N4O4
and a molecular weight of 558.59 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate.
Molecular Properties
| Compound Name | [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate |
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| PubChem CID | 118737329 |
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| Molecular Formula | C31H28F2N4O4 |
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| Molecular Weight | 558.59 g/mol |
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| Exact Mass | 558.21 |
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| IUPAC Name | [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate |
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| SMILES | CC[C@H](C)OC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1 |
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| InChI | InChI=1S/C31H28F2N4O4/c1-3-18(2)41-31(40)22-9-10-25(32)28(15-22)37-29(38)20-6-4-5-19(13-20)24-14-21(7-8-23(24)16-34)30(39)36-27-11-12-35-17-26(27)33/h4-15,17-18H,3,16,34H2,1-2H3,(H,37,38)(H,35,36,39)/t18-/m0/s1 |
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| InChIKey | DIAWPSYORZPEDR-SFHVURJKSA-N |
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| XLogP | 5.95 |
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| TPSA | 123.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.59 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The IUPAC name of [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate (CID 118737329) is [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The canonical SMILES for [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate is CC[C@H](C)OC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1.
What is the InChIKey of [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The InChIKey is DIAWPSYORZPEDR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H28F2N4O4/c1-3-18(2)41-31(40)22-9-10-25(32)28(15-22)37-29(38)20-6-4-5-19(13-20)24-14-21(7-8-23(24)16-34)30(39)36-27-11-12-35-17-26(27)33/h4-15,17-18H,3,16,34H2,1-2H3,(H,37,38)(H,35,36,39)/t18-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
[(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate has a molecular weight of 558.59 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 118737329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).