About tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77441652) has the molecular formula C33H46FN5O4
and a molecular weight of 595.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate |
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| PubChem CID | 77441652 |
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| Molecular Formula | C33H46FN5O4 |
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| Molecular Weight | 595.76 g/mol |
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| Exact Mass | 595.35 |
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| IUPAC Name | tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate |
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| SMILES | CC(C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccc(F)cc2CN)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H46FN5O4/c1-21(38(5)32(42)43-33(2,3)4)30(40)37-29(22-10-7-6-8-11-22)31(41)39-15-9-12-28(39)25-16-24(19-36-20-25)27-14-13-26(34)17-23(27)18-35/h13-14,16-17,19-22,28-29H,6-12,15,18,35H2,1-5H3,(H,37,40) |
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| InChIKey | CJLWWQBZYBAQEC-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 117.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.76 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77441652) is tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccc(F)cc2CN)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is CJLWWQBZYBAQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN5O4/c1-21(38(5)32(42)43-33(2,3)4)30(40)37-29(22-10-7-6-8-11-22)31(41)39-15-9-12-28(39)25-16-24(19-36-20-25)27-14-13-26(34)17-23(27)18-35/h13-14,16-17,19-22,28-29H,6-12,15,18,35H2,1-5H3,(H,37,40).
What are the key properties of tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 595.76 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77441652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).