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

C21H31BrF3N5O4S — CID 89054761

IUPACtert-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
SMILESC=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
InChIInChI=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
InChIKeyHYNKCHCKLWXTPT-XTIFCCNPSA-N
MW586.48 g/mol
LogP5.39
Rot. Bonds8

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 Nametert-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 CID89054761
Molecular FormulaC21H31BrF3N5O4S
Molecular Weight586.48 g/mol
Exact Mass585.12
IUPAC Nametert-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
SMILESC=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
InChIInChI=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
InChIKeyHYNKCHCKLWXTPT-XTIFCCNPSA-N
XLogP5.39
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 58488318
CID 58488318
CID 86658876
CID 86658876
CID 87286155
CID 87286155
CID 166164059
CID 166164059
CID 169218977
CID 169218977
CID 169219321
CID 169219321
CID 176394014
CID 176394014
CID 178139486
CID 178139486
CID 178265608
CID 178265608
CID 178339444
CID 178339444
CID 104952254
CID 104952254
CID 104953994
CID 104953994

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).