[(1S,16S)-22-[5-(4-bromo-1H-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

C50H56BrF3N6O9SSi — CID 134838967

IUPAC[(1S,16S)-22-[5-(4-bromo-1H-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)C1NC(=O)[C@@H](NC(=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)Cc2ccc3c(c2)[C@@]2(c4cccc(OS(=O)(=O)C(F)(F)F)c4NC2O3)c2oc1nc2-c1ncc(-c2c[nH]c3cccc(Br)c23)o1
InChIInChI=1S/C50H56BrF3N6O9SSi/c1-23(2)39-47-59-41(46-56-22-37(65-46)29-21-55-33-15-12-14-32(51)38(29)33)43(67-47)49-30-13-11-16-36(68-70(63,64)50(52,53)54)40(30)60-48(49)66-35-18-17-28(19-31(35)49)20-34(44(61)58-39)57-45(62)42(24(3)4)69-71(25(5)6,26(7)8)27(9)10/h11-19,21-27,34,39,42,48,55,60H,20H2,1-10H3,(H,57,62)(H,58,61)/t34-,39?,42-,48?,49-/m0/s1
InChIKeyJFQLWHFTCVBAQP-QWWSNFCLSA-N
MW1082.08 g/mol
LogP11.02
Rot. Bonds13

About [(1S,16S)-22-[5-(4-bromo-1H-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

[(1S,16S)-22-[5-(4-bromo-1H-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 134838967) has the molecular formula C50H56BrF3N6O9SSi and a molecular weight of 1082.08 g/mol. Its IUPAC name is [(1S,16S)-22-[5-(4-bromo-1H-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[(1S,16S)-22-[5-(4-bromo-1H-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 CID134838967
Molecular FormulaC50H56BrF3N6O9SSi
Molecular Weight1082.08 g/mol
Exact Mass1080.27
IUPAC Name[(1S,16S)-22-[5-(4-bromo-1H-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)C1NC(=O)[C@@H](NC(=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)Cc2ccc3c(c2)[C@@]2(c4cccc(OS(=O)(=O)C(F)(F)F)c4NC2O3)c2oc1nc2-c1ncc(-c2c[nH]c3cccc(Br)c23)o1
InChIInChI=1S/C50H56BrF3N6O9SSi/c1-23(2)39-47-59-41(46-56-22-37(65-46)29-21-55-33-15-12-14-32(51)38(29)33)43(67-47)49-30-13-11-16-36(68-70(63,64)50(52,53)54)40(30)60-48(49)66-35-18-17-28(19-31(35)49)20-34(44(61)58-39)57-45(62)42(24(3)4)69-71(25(5)6,26(7)8)27(9)10/h11-19,21-27,34,39,42,48,55,60H,20H2,1-10H3,(H,57,62)(H,58,61)/t34-,39?,42-,48?,49-/m0/s1
InChIKeyJFQLWHFTCVBAQP-QWWSNFCLSA-N
XLogP11.02
TPSA199.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.08
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 [(1S,16S)-22-[5-(4-bromo-1H-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 [(1S,16S)-22-[5-(4-bromo-1H-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 [(1S,16S)-22-[5-(4-bromo-1H-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 134838967) is [(1S,16S)-22-[5-(4-bromo-1H-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 [(1S,16S)-22-[5-(4-bromo-1H-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 [(1S,16S)-22-[5-(4-bromo-1H-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)C1NC(=O)[C@@H](NC(=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)Cc2ccc3c(c2)[C@@]2(c4cccc(OS(=O)(=O)C(F)(F)F)c4NC2O3)c2oc1nc2-c1ncc(-c2c[nH]c3cccc(Br)c23)o1.
What is the InChIKey of [(1S,16S)-22-[5-(4-bromo-1H-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 JFQLWHFTCVBAQP-QWWSNFCLSA-N. The full InChI is InChI=1S/C50H56BrF3N6O9SSi/c1-23(2)39-47-59-41(46-56-22-37(65-46)29-21-55-33-15-12-14-32(51)38(29)33)43(67-47)49-30-13-11-16-36(68-70(63,64)50(52,53)54)40(30)60-48(49)66-35-18-17-28(19-31(35)49)20-34(44(61)58-39)57-45(62)42(24(3)4)69-71(25(5)6,26(7)8)27(9)10/h11-19,21-27,34,39,42,48,55,60H,20H2,1-10H3,(H,57,62)(H,58,61)/t34-,39?,42-,48?,49-/m0/s1.
What are the key properties of [(1S,16S)-22-[5-(4-bromo-1H-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?
[(1S,16S)-22-[5-(4-bromo-1H-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 1082.08 g/mol, XLogP of 11.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,16S)-22-[5-(4-bromo-1H-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 134838967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).