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

C38H49N5O6S — CID 58213057

IUPAC(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCCC[C@H](C)C(=O)N3C2)nc2c(-c3ccccc3)cccc21
InChIInChI=1S/C38H49N5O6S/c1-25(2)43-31-20-14-19-30(27-16-11-9-12-17-27)34(31)39-37(43)49-29-21-32-33(44)23-38(36(46)40-50(47,48)41(4)5)22-28(38)18-13-8-6-7-10-15-26(3)35(45)42(32)24-29/h9,11-14,16-20,25-26,28-29,32H,6-8,10,15,21-24H2,1-5H3,(H,40,46)/b18-13-/t26-,28-,29+,32-,38+/m0/s1
InChIKeyVZMOMWUUMBHFRT-OAHDQDHGSA-N
MW703.91 g/mol
LogP5.68
Rot. Bonds7

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

(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58213057) has the molecular formula C38H49N5O6S and a molecular weight of 703.91 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID58213057
Molecular FormulaC38H49N5O6S
Molecular Weight703.91 g/mol
Exact Mass703.34
IUPAC Name(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCCC[C@H](C)C(=O)N3C2)nc2c(-c3ccccc3)cccc21
InChIInChI=1S/C38H49N5O6S/c1-25(2)43-31-20-14-19-30(27-16-11-9-12-17-27)34(31)39-37(43)49-29-21-32-33(44)23-38(36(46)40-50(47,48)41(4)5)22-28(38)18-13-8-6-7-10-15-26(3)35(45)42(32)24-29/h9,11-14,16-20,25-26,28-29,32H,6-8,10,15,21-24H2,1-5H3,(H,40,46)/b18-13-/t26-,28-,29+,32-,38+/m0/s1
InChIKeyVZMOMWUUMBHFRT-OAHDQDHGSA-N
XLogP5.68
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 123988847
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58213039
(1S,4R,6R,7Z,14S,18R)-18-(1-tert-butylbenzimidazol-2-yl)oxy-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213078
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123741004
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58177193
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58212844
(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123543991
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58213295
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 161424602
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123800272
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 158290876
(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123183324

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58213057) is (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-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)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCCC[C@H](C)C(=O)N3C2)nc2c(-c3ccccc3)cccc21.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is VZMOMWUUMBHFRT-OAHDQDHGSA-N. The full InChI is InChI=1S/C38H49N5O6S/c1-25(2)43-31-20-14-19-30(27-16-11-9-12-17-27)34(31)39-37(43)49-29-21-32-33(44)23-38(36(46)40-50(47,48)41(4)5)22-28(38)18-13-8-6-7-10-15-26(3)35(45)42(32)24-29/h9,11-14,16-20,25-26,28-29,32H,6-8,10,15,21-24H2,1-5H3,(H,40,46)/b18-13-/t26-,28-,29+,32-,38+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 703.91 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-18-(4-phenyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58213057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).