About tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (PubChem CID 89054761) has the molecular formula C21H31BrF3N5O4S
and a molecular weight of 586.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate |
|---|
| PubChem CID | 89054761 |
|---|
| Molecular Formula | C21H31BrF3N5O4S |
|---|
| Molecular Weight | 586.48 g/mol |
|---|
| Exact Mass | 585.12 |
|---|
| IUPAC Name | tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate |
|---|
| SMILES | C=C(S/C(Br)=C\N)N(C[C@H](Cn1cnc(C(F)(F)F)c1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C21H31BrF3N5O4S/c1-13(35-16(22)8-26)30(18(32)34-20(5,6)7)10-14(28-17(31)33-19(2,3)4)9-29-11-15(27-12-29)21(23,24)25/h8,11-12,14H,1,9-10,26H2,2-7H3,(H,28,31)/b16-8-/t14-/m0/s1 |
|---|
| InChIKey | HYNKCHCKLWXTPT-XTIFCCNPSA-N |
|---|
| XLogP | 5.39 |
|---|
| TPSA | 111.71 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 586.48 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (CID 89054761) is tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is C=C(S/C(Br)=C\N)N(C[C@H](Cn1cnc(C(F)(F)F)c1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is HYNKCHCKLWXTPT-XTIFCCNPSA-N. The full InChI is InChI=1S/C21H31BrF3N5O4S/c1-13(35-16(22)8-26)30(18(32)34-20(5,6)7)10-14(28-17(31)33-19(2,3)4)9-29-11-15(27-12-29)21(23,24)25/h8,11-12,14H,1,9-10,26H2,2-7H3,(H,28,31)/b16-8-/t14-/m0/s1.
What are the key properties of tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 586.48 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 89054761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).