About 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate
15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate (PubChem CID 156828177) has the molecular formula C30H26FN3O4
and a molecular weight of 511.55 g/mol. Its IUPAC name is 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate.
Molecular Properties
| Compound Name | 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate |
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| PubChem CID | 156828177 |
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| Molecular Formula | C30H26FN3O4 |
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| Molecular Weight | 511.55 g/mol |
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| Exact Mass | 511.19 |
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| IUPAC Name | 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate |
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| SMILES | C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1cc(C(=O)OC2=CCc3c2ccc2c3ccc3ccccc32)ccc1F |
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| InChI | InChI=1S/C30H26FN3O4/c1-16(32)28(35)33-17(2)29(36)34-26-15-19(8-13-25(26)31)30(37)38-27-14-12-23-22-9-7-18-5-3-4-6-20(18)21(22)10-11-24(23)27/h3-11,13-17H,12,32H2,1-2H3,(H,33,35)(H,34,36)/t16-,17-/m0/s1 |
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| InChIKey | IRIVTYULUBNARX-IRXDYDNUSA-N |
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| XLogP | 4.68 |
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| TPSA | 110.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 511.55 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate?
The IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate (CID 156828177) is 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate?
The canonical SMILES for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate is C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1cc(C(=O)OC2=CCc3c2ccc2c3ccc3ccccc32)ccc1F.
What is the InChIKey of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate?
The InChIKey is IRIVTYULUBNARX-IRXDYDNUSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-16(32)28(35)33-17(2)29(36)34-26-15-19(8-13-25(26)31)30(37)38-27-14-12-23-22-9-7-18-5-3-4-6-20(18)21(22)10-11-24(23)27/h3-11,13-17H,12,32H2,1-2H3,(H,33,35)(H,34,36)/t16-,17-/m0/s1.
What are the key properties of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate?
15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate has a molecular weight of 511.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 156828177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).