About tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (PubChem CID 140840656) has the molecular formula C36H46N4O4
and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate |
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| PubChem CID | 140840656 |
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| Molecular Formula | C36H46N4O4 |
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| Molecular Weight | 598.79 g/mol |
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| Exact Mass | 598.35 |
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| IUPAC Name | tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate |
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| SMILES | CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1 |
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| InChI | InChI=1S/C36H46N4O4/c1-24(41)40(7)30-19-13-25(14-20-30)21-32(42)38-29-22-31(26-11-9-8-10-12-26)33(37-23-29)27-15-17-28(18-16-27)36(5,6)39-34(43)44-35(2,3)4/h8-12,15-18,22-23,25,30H,13-14,19-21H2,1-7H3,(H,38,42)(H,39,43) |
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| InChIKey | LEGQDMYXWUEAAF-UHFFFAOYSA-N |
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| XLogP | 7.54 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.79 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (CID 140840656) is tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?
The InChIKey is LEGQDMYXWUEAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-24(41)40(7)30-19-13-25(14-20-30)21-32(42)38-29-22-31(26-11-9-8-10-12-26)33(37-23-29)27-15-17-28(18-16-27)36(5,6)39-34(43)44-35(2,3)4/h8-12,15-18,22-23,25,30H,13-14,19-21H2,1-7H3,(H,38,42)(H,39,43).
What are the key properties of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140840656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).