About tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate
tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate (PubChem CID 142721066) has the molecular formula C34H42FN3O7
and a molecular weight of 623.72 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate |
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| PubChem CID | 142721066 |
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| Molecular Formula | C34H42FN3O7 |
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| Molecular Weight | 623.72 g/mol |
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| Exact Mass | 623.30 |
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| IUPAC Name | tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate |
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| SMILES | CC[C@@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(C(=O)c2ccc(-c3cc(CNC(=O)OC(C)(C)C)ccc3OC)nc2)c1F |
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| InChI | InChI=1S/C34H42FN3O7/c1-10-24(38-32(41)45-34(5,6)7)22-13-16-27(43-9)28(29(22)35)30(39)21-12-14-25(36-19-21)23-17-20(11-15-26(23)42-8)18-37-31(40)44-33(2,3)4/h11-17,19,24H,10,18H2,1-9H3,(H,37,40)(H,38,41)/t24-/m1/s1 |
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| InChIKey | KUADRXQFTLEXEN-XMMPIXPASA-N |
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| XLogP | 7.14 |
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| TPSA | 125.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.72 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate (CID 142721066) is tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(C(=O)c2ccc(-c3cc(CNC(=O)OC(C)(C)C)ccc3OC)nc2)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate?
The InChIKey is KUADRXQFTLEXEN-XMMPIXPASA-N. The full InChI is InChI=1S/C34H42FN3O7/c1-10-24(38-32(41)45-34(5,6)7)22-13-16-27(43-9)28(29(22)35)30(39)21-12-14-25(36-19-21)23-17-20(11-15-26(23)42-8)18-37-31(40)44-33(2,3)4/h11-17,19,24H,10,18H2,1-9H3,(H,37,40)(H,38,41)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate?
tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate has a molecular weight of 623.72 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate is sourced from PubChem (CID 142721066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).