[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate

C61H87F3N10O13SSi — CID 161448827

IUPAC[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate
SMILESC=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N3)ccc2cn1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H43N5O6.C26H35N5O4.C4H9F3O3SSi/c1-9-24-16-23-15-21(12-13-22(23)17-32-24)20(5)41-29(39)25-11-10-14-36(35-25)28(38)19(4)33-27(37)26(18(2)3)34-30(40)42-31(6,7)8;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-12(2,3)10-11(8,9)4(5,6)7/h9,12-13,15-20,25-26,35H,1,10-11,14H2,2-8H3,(H,33,37)(H,34,40);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);1-3H3/t19-,20+,25-,26-;16-,17+,22-,23-;/m00./s1
InChIKeyWAGFILAYWXLZRT-DWDAHPQTSA-N
MW1285.57 g/mol
LogP8.18
Rot. Bonds19

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate (PubChem CID 161448827) has the molecular formula C61H87F3N10O13SSi and a molecular weight of 1285.57 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate
PubChem CID161448827
Molecular FormulaC61H87F3N10O13SSi
Molecular Weight1285.57 g/mol
Exact Mass1284.59
IUPAC Name[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate
SMILESC=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N3)ccc2cn1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H43N5O6.C26H35N5O4.C4H9F3O3SSi/c1-9-24-16-23-15-21(12-13-22(23)17-32-24)20(5)41-29(39)25-11-10-14-36(35-25)28(38)19(4)33-27(37)26(18(2)3)34-30(40)42-31(6,7)8;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-12(2,3)10-11(8,9)4(5,6)7/h9,12-13,15-20,25-26,35H,1,10-11,14H2,2-8H3,(H,33,37)(H,34,40);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);1-3H3/t19-,20+,25-,26-;16-,17+,22-,23-;/m00./s1
InChIKeyWAGFILAYWXLZRT-DWDAHPQTSA-N
XLogP8.18
TPSA308.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001285.57
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate (CID 161448827) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate is C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N3)ccc2cn1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate?
The InChIKey is WAGFILAYWXLZRT-DWDAHPQTSA-N. The full InChI is InChI=1S/C31H43N5O6.C26H35N5O4.C4H9F3O3SSi/c1-9-24-16-23-15-21(12-13-22(23)17-32-24)20(5)41-29(39)25-11-10-14-36(35-25)28(38)19(4)33-27(37)26(18(2)3)34-30(40)42-31(6,7)8;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-12(2,3)10-11(8,9)4(5,6)7/h9,12-13,15-20,25-26,35H,1,10-11,14H2,2-8H3,(H,33,37)(H,34,40);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);1-3H3/t19-,20+,25-,26-;16-,17+,22-,23-;/m00./s1.
What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate?
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 1285.57 g/mol, XLogP of 8.18, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 161448827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).