[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate

C51H55BrF6N6O11S2Si — CID 134944246

IUPAC[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate
SMILESCC(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4cccc(OS(=O)(=O)C(F)(F)F)c4N[C@H]2O3)c2oc(nc2-c2ncc(-c3cn(S(=O)(=O)C(F)(F)F)c4cccc(Br)c34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C51H55BrF6N6O11S2Si/c1-23(2)39-47-62-41(46-59-21-37(71-46)29-22-64(76(67,68)50(53,54)55)34-15-12-14-32(52)38(29)34)43(73-47)49-30-13-11-16-36(74-77(69,70)51(56,57)58)40(30)63-48(49)72-35-18-17-28(19-31(35)49)20-33(44(65)61-39)60-45(66)42(24(3)4)75-78(25(5)6,26(7)8)27(9)10/h11-19,21-27,33,39,42,48,63H,20H2,1-10H3,(H,60,66)(H,61,65)/t33-,39-,42-,48-,49?/m0/s1
InChIKeyWMNLSBGBEPYOAF-HCBWPNEBSA-N
MW1214.14 g/mol
LogP11.19
Rot. Bonds14

About [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate

[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate (PubChem CID 134944246) has the molecular formula C51H55BrF6N6O11S2Si and a molecular weight of 1214.14 g/mol. Its IUPAC name is [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate
PubChem CID134944246
Molecular FormulaC51H55BrF6N6O11S2Si
Molecular Weight1214.14 g/mol
Exact Mass1212.22
IUPAC Name[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate
SMILESCC(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4cccc(OS(=O)(=O)C(F)(F)F)c4N[C@H]2O3)c2oc(nc2-c2ncc(-c3cn(S(=O)(=O)C(F)(F)F)c4cccc(Br)c34)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C51H55BrF6N6O11S2Si/c1-23(2)39-47-62-41(46-59-21-37(71-46)29-22-64(76(67,68)50(53,54)55)34-15-12-14-32(52)38(29)34)43(73-47)49-30-13-11-16-36(74-77(69,70)51(56,57)58)40(30)63-48(49)72-35-18-17-28(19-31(35)49)20-33(44(65)61-39)60-45(66)42(24(3)4)75-78(25(5)6,26(7)8)27(9)10/h11-19,21-27,33,39,42,48,63H,20H2,1-10H3,(H,60,66)(H,61,65)/t33-,39-,42-,48-,49?/m0/s1
InChIKeyWMNLSBGBEPYOAF-HCBWPNEBSA-N
XLogP11.19
TPSA223.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.14
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate (CID 134944246) is [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate is CC(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4cccc(OS(=O)(=O)C(F)(F)F)c4N[C@H]2O3)c2oc(nc2-c2ncc(-c3cn(S(=O)(=O)C(F)(F)F)c4cccc(Br)c34)o2)[C@H](C(C)C)NC1=O.
What is the InChIKey of [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate?
The InChIKey is WMNLSBGBEPYOAF-HCBWPNEBSA-N. The full InChI is InChI=1S/C51H55BrF6N6O11S2Si/c1-23(2)39-47-62-41(46-59-21-37(71-46)29-22-64(76(67,68)50(53,54)55)34-15-12-14-32(52)38(29)34)43(73-47)49-30-13-11-16-36(74-77(69,70)51(56,57)58)40(30)63-48(49)72-35-18-17-28(19-31(35)49)20-33(44(65)61-39)60-45(66)42(24(3)4)75-78(25(5)6,26(7)8)27(9)10/h11-19,21-27,33,39,42,48,63H,20H2,1-10H3,(H,60,66)(H,61,65)/t33-,39-,42-,48-,49?/m0/s1.
What are the key properties of [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate?
[(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate has a molecular weight of 1214.14 g/mol, XLogP of 11.19, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,16S,19S)-22-[5-[4-bromo-1-(trifluoromethylsulfonyl)indol-3-yl]-1,3-oxazol-2-yl]-16-[[(2S)-3-methyl-2-tri(propan-2-yl)silyloxybutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134944246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).