About 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid (PubChem CID 134580822) has the molecular formula C29H30FN5O3
and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid.
Molecular Properties
| Compound Name | 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid |
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| PubChem CID | 134580822 |
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| Molecular Formula | C29H30FN5O3 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid |
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| SMILES | CCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cc(-c3ccccc3)ccc2C(=O)O)nc2ccccc21 |
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| InChI | InChI=1S/C29H30FN5O3/c1-2-35-25-13-7-6-11-23(25)33-27(35)24(12-8-16-32-26(31)18-30)34-28(36)22-17-20(14-15-21(22)29(37)38)19-9-4-3-5-10-19/h3-7,9-11,13-15,17,24H,2,8,12,16,18H2,1H3,(H2,31,32)(H,34,36)(H,37,38)/t24-/m0/s1 |
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| InChIKey | CNJBVPLWYYYJIA-DEOSSOPVSA-N |
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| XLogP | 5.00 |
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| TPSA | 122.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?
The IUPAC name of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid (CID 134580822) is 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid is CCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cc(-c3ccccc3)ccc2C(=O)O)nc2ccccc21.
What is the InChIKey of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?
The InChIKey is CNJBVPLWYYYJIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-2-35-25-13-7-6-11-23(25)33-27(35)24(12-8-16-32-26(31)18-30)34-28(36)22-17-20(14-15-21(22)29(37)38)19-9-4-3-5-10-19/h3-7,9-11,13-15,17,24H,2,8,12,16,18H2,1H3,(H2,31,32)(H,34,36)(H,37,38)/t24-/m0/s1.
What are the key properties of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid has a molecular weight of 515.59 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid is sourced from PubChem (CID 134580822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).