About [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate
[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate (PubChem CID 56971448) has the molecular formula C32H32N2O7
and a molecular weight of 556.62 g/mol. Its IUPAC name is [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate.
Molecular Properties
| Compound Name | [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate |
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| PubChem CID | 56971448 |
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| Molecular Formula | C32H32N2O7 |
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| Molecular Weight | 556.62 g/mol |
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| Exact Mass | 556.22 |
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| IUPAC Name | [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate |
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| SMILES | COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](COC(=O)c4ccccc4)NC(=O)OC(C)(C)C)c3)o2)cc1 |
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| InChI | InChI=1S/C32H32N2O7/c1-32(2,3)41-31(37)34-26(20-39-30(36)22-9-6-5-7-10-22)29(35)33-24-12-8-11-23(19-24)28-18-17-27(40-28)21-13-15-25(38-4)16-14-21/h5-19,26H,20H2,1-4H3,(H,33,35)(H,34,37)/t26-/m0/s1 |
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| InChIKey | YBKWDPVBNYMYRS-SANMLTNESA-N |
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| XLogP | 6.31 |
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| TPSA | 116.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 556.62 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?
The IUPAC name of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate (CID 56971448) is [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate.
What is the SMILES notation for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?
The canonical SMILES for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate is COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](COC(=O)c4ccccc4)NC(=O)OC(C)(C)C)c3)o2)cc1.
What is the InChIKey of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?
The InChIKey is YBKWDPVBNYMYRS-SANMLTNESA-N. The full InChI is InChI=1S/C32H32N2O7/c1-32(2,3)41-31(37)34-26(20-39-30(36)22-9-6-5-7-10-22)29(35)33-24-12-8-11-23(19-24)28-18-17-27(40-28)21-13-15-25(38-4)16-14-21/h5-19,26H,20H2,1-4H3,(H,33,35)(H,34,37)/t26-/m0/s1.
What are the key properties of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?
[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate has a molecular weight of 556.62 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate is sourced from PubChem (CID 56971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).