About tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225143) has the molecular formula C30H43N7O5
and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate |
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| PubChem CID | 59225143 |
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| Molecular Formula | C30H43N7O5 |
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| Molecular Weight | 581.72 g/mol |
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| Exact Mass | 581.33 |
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| IUPAC Name | tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NN2CCCC2)cn1 |
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| InChI | InChI=1S/C30H43N7O5/c1-30(2,3)42-29(40)33-25-10-5-4-9-24(25)32-27(38)26-12-11-23(21-31-26)22-36(28(39)34-37-15-6-7-16-37)14-8-13-35-17-19-41-20-18-35/h4-5,9-12,21H,6-8,13-20,22H2,1-3H3,(H,32,38)(H,33,40)(H,34,39) |
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| InChIKey | RLRVRERLPWYJJF-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 128.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.72 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225143) is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NN2CCCC2)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is RLRVRERLPWYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-30(2,3)42-29(40)33-25-10-5-4-9-24(25)32-27(38)26-12-11-23(21-31-26)22-36(28(39)34-37-15-6-7-16-37)14-8-13-35-17-19-41-20-18-35/h4-5,9-12,21H,6-8,13-20,22H2,1-3H3,(H,32,38)(H,33,40)(H,34,39).
What are the key properties of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).