methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate

C32H28BrN5O9S — CID 11320161

IUPACmethyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@]13c4cc(ccc4O[C@H]1Nc1c(Br)cccc13)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H]2C(C)C
InChIInChI=1S/C32H28BrN5O9S/c1-15(2)24-29-35-26(30(40)45-3)27(47-29)32-17-7-6-8-19(33)25(17)36-31(32)46-22-12-11-16(13-18(22)32)14-20(28(39)34-24)37-48(43,44)23-10-5-4-9-21(23)38(41)42/h4-13,15,20,24,31,36-37H,14H2,1-3H3,(H,34,39)/t20-,24-,31+,32-/m0/s1
InChIKeyVVGFMNVBTTYKCZ-SWJTVOMRSA-N
MW738.57 g/mol
LogP4.33
Rot. Bonds6

About methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate

methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate (PubChem CID 11320161) has the molecular formula C32H28BrN5O9S and a molecular weight of 738.57 g/mol. Its IUPAC name is methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate
PubChem CID11320161
Molecular FormulaC32H28BrN5O9S
Molecular Weight738.57 g/mol
Exact Mass737.08
IUPAC Namemethyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@]13c4cc(ccc4O[C@H]1Nc1c(Br)cccc13)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H]2C(C)C
InChIInChI=1S/C32H28BrN5O9S/c1-15(2)24-29-35-26(30(40)45-3)27(47-29)32-17-7-6-8-19(33)25(17)36-31(32)46-22-12-11-16(13-18(22)32)14-20(28(39)34-24)37-48(43,44)23-10-5-4-9-21(23)38(41)42/h4-13,15,20,24,31,36-37H,14H2,1-3H3,(H,34,39)/t20-,24-,31+,32-/m0/s1
InChIKeyVVGFMNVBTTYKCZ-SWJTVOMRSA-N
XLogP4.33
TPSA192.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate?
The IUPAC name of methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate (CID 11320161) is methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate.
What is the SMILES notation for methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate?
The canonical SMILES for methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate is COC(=O)c1nc2oc1[C@]13c4cc(ccc4O[C@H]1Nc1c(Br)cccc13)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H]2C(C)C.
What is the InChIKey of methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate?
The InChIKey is VVGFMNVBTTYKCZ-SWJTVOMRSA-N. The full InChI is InChI=1S/C32H28BrN5O9S/c1-15(2)24-29-35-26(30(40)45-3)27(47-29)32-17-7-6-8-19(33)25(17)36-31(32)46-22-12-11-16(13-18(22)32)14-20(28(39)34-24)37-48(43,44)23-10-5-4-9-21(23)38(41)42/h4-13,15,20,24,31,36-37H,14H2,1-3H3,(H,34,39)/t20-,24-,31+,32-/m0/s1.
What are the key properties of methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate?
methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate has a molecular weight of 738.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,16S,19S)-6-bromo-16-[(2-nitrophenyl)sulfonylamino]-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-octaene-22-carboxylate is sourced from PubChem (CID 11320161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).