About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate (PubChem CID 137351977) has the molecular formula C40H41ClN4O9
and a molecular weight of 757.24 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate.
Molecular Properties
| Compound Name | [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate |
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| PubChem CID | 137351977 |
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| Molecular Formula | C40H41ClN4O9 |
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| Molecular Weight | 757.24 g/mol |
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| Exact Mass | 756.26 |
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| IUPAC Name | [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate |
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| SMILES | CCC(C(=O)Nc1ccc(C(=O)OC(C)C(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O |
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| InChI | InChI=1S/C40H41ClN4O9/c1-7-32(45-22-33(51-6)31(20-34(45)46)30-19-28(41)16-13-27(30)21-42)36(47)43-29-17-14-26(15-18-29)37(48)53-24(2)35(44-39(50)54-40(3,4)5)38(49)52-23-25-11-9-8-10-12-25/h8-20,22,24,32,35H,7,23H2,1-6H3,(H,43,47)(H,44,50) |
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| InChIKey | JHBVSYAPWLKUCP-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 175.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 757.24 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate (CID 137351977) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate is CCC(C(=O)Nc1ccc(C(=O)OC(C)C(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The InChIKey is JHBVSYAPWLKUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN4O9/c1-7-32(45-22-33(51-6)31(20-34(45)46)30-19-28(41)16-13-27(30)21-42)36(47)43-29-17-14-26(15-18-29)37(48)53-24(2)35(44-39(50)54-40(3,4)5)38(49)52-23-25-11-9-8-10-12-25/h8-20,22,24,32,35H,7,23H2,1-6H3,(H,43,47)(H,44,50).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate has a molecular weight of 757.24 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate is sourced from PubChem (CID 137351977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).