[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate

C44H34BrF3N6O9S — CID 59187518

IUPAC[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4N[C@H]2O3)c2oc1nc2-c1ncc(-c2c[nH]c3c(OS(=O)(=O)C(F)(F)F)cccc23)o1
InChIInChI=1S/C44H34BrF3N6O9S/c1-21(2)33-40-53-36(39-50-19-32(60-39)25-18-49-34-24(25)10-6-13-31(34)63-64(57,58)44(46,47)48)37(62-40)43-26-11-7-12-28(45)35(26)54-41(43)61-30-15-14-23(16-27(30)43)17-29(38(55)52-33)51-42(56)59-20-22-8-4-3-5-9-22/h3-16,18-19,21,29,33,41,49,54H,17,20H2,1-2H3,(H,51,56)(H,52,55)/t29-,33-,41-,43?/m0/s1
InChIKeyILPMCSPZFWZPLF-NGNPQBOMSA-N
MW959.75 g/mol
LogP8.61
Rot. Bonds8

About [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate

[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate (PubChem CID 59187518) has the molecular formula C44H34BrF3N6O9S and a molecular weight of 959.75 g/mol. Its IUPAC name is [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate
PubChem CID59187518
Molecular FormulaC44H34BrF3N6O9S
Molecular Weight959.75 g/mol
Exact Mass958.12
IUPAC Name[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4N[C@H]2O3)c2oc1nc2-c1ncc(-c2c[nH]c3c(OS(=O)(=O)C(F)(F)F)cccc23)o1
InChIInChI=1S/C44H34BrF3N6O9S/c1-21(2)33-40-53-36(39-50-19-32(60-39)25-18-49-34-24(25)10-6-13-31(34)63-64(57,58)44(46,47)48)37(62-40)43-26-11-7-12-28(45)35(26)54-41(43)61-30-15-14-23(16-27(30)43)17-29(38(55)52-33)51-42(56)59-20-22-8-4-3-5-9-22/h3-16,18-19,21,29,33,41,49,54H,17,20H2,1-2H3,(H,51,56)(H,52,55)/t29-,33-,41-,43?/m0/s1
InChIKeyILPMCSPZFWZPLF-NGNPQBOMSA-N
XLogP8.61
TPSA199.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.75
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate (CID 59187518) is [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(Br)c4N[C@H]2O3)c2oc1nc2-c1ncc(-c2c[nH]c3c(OS(=O)(=O)C(F)(F)F)cccc23)o1.
What is the InChIKey of [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate?
The InChIKey is ILPMCSPZFWZPLF-NGNPQBOMSA-N. The full InChI is InChI=1S/C44H34BrF3N6O9S/c1-21(2)33-40-53-36(39-50-19-32(60-39)25-18-49-34-24(25)10-6-13-31(34)63-64(57,58)44(46,47)48)37(62-40)43-26-11-7-12-28(45)35(26)54-41(43)61-30-15-14-23(16-27(30)43)17-29(38(55)52-33)51-42(56)59-20-22-8-4-3-5-9-22/h3-16,18-19,21,29,33,41,49,54H,17,20H2,1-2H3,(H,51,56)(H,52,55)/t29-,33-,41-,43?/m0/s1.
What are the key properties of [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate?
[3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate has a molecular weight of 959.75 g/mol, XLogP of 8.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-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-22-yl]-1,3-oxazol-5-yl]-1H-indol-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59187518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).