(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C22H35N3O6S — CID 58176531

IUPAC(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)N(C)C)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C22H35N3O6S/c1-15-9-7-5-4-6-8-10-16-12-22(16,21(29)23-32(30,31)24(2)3)13-19(27)18-11-17(26)14-25(18)20(15)28/h8,10,15-18,26H,4-7,9,11-14H2,1-3H3,(H,23,29)/b10-8-/t15-,16-,17+,18-,22+/m0/s1
InChIKeyRPOLUDCFKWXIFM-SRFQQINGSA-N
MW469.60 g/mol
LogP0.99
Rot. Bonds3

About (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176531) has the molecular formula C22H35N3O6S and a molecular weight of 469.60 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID58176531
Molecular FormulaC22H35N3O6S
Molecular Weight469.60 g/mol
Exact Mass469.22
IUPAC Name(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)N(C)C)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C22H35N3O6S/c1-15-9-7-5-4-6-8-10-16-12-22(16,21(29)23-32(30,31)24(2)3)13-19(27)18-11-17(26)14-25(18)20(15)28/h8,10,15-18,26H,4-7,9,11-14H2,1-3H3,(H,23,29)/b10-8-/t15-,16-,17+,18-,22+/m0/s1
InChIKeyRPOLUDCFKWXIFM-SRFQQINGSA-N
XLogP0.99
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176531) is (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)N(C)C)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is RPOLUDCFKWXIFM-SRFQQINGSA-N. The full InChI is InChI=1S/C22H35N3O6S/c1-15-9-7-5-4-6-8-10-16-12-22(16,21(29)23-32(30,31)24(2)3)13-19(27)18-11-17(26)14-25(18)20(15)28/h8,10,15-18,26H,4-7,9,11-14H2,1-3H3,(H,23,29)/b10-8-/t15-,16-,17+,18-,22+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 469.60 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).