(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

C33H47N5O6S — CID 58213078

IUPAC(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
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](Oc3nc4ccccc4n3C(C)(C)C)CN2C1=O
InChIInChI=1S/C33H47N5O6S/c1-22-14-10-8-7-9-11-15-23-19-33(23,30(41)35-45(42,43)36(5)6)20-28(39)27-18-24(21-37(27)29(22)40)44-31-34-25-16-12-13-17-26(25)38(31)32(2,3)4/h11-13,15-17,22-24,27H,7-10,14,18-21H2,1-6H3,(H,35,41)/b15-11-/t22-,23-,24+,27-,33+/m0/s1
InChIKeyRNFKFSMDLBGGRC-UENBCYFFSA-N
MW641.84 g/mol
LogP4.18
Rot. Bonds5

About (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

(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 (PubChem CID 58213078) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58213078
Molecular FormulaC33H47N5O6S
Molecular Weight641.84 g/mol
Exact Mass641.32
IUPAC Name(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
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](Oc3nc4ccccc4n3C(C)(C)C)CN2C1=O
InChIInChI=1S/C33H47N5O6S/c1-22-14-10-8-7-9-11-15-23-19-33(23,30(41)35-45(42,43)36(5)6)20-28(39)27-18-24(21-37(27)29(22)40)44-31-34-25-16-12-13-17-26(25)38(31)32(2,3)4/h11-13,15-17,22-24,27H,7-10,14,18-21H2,1-6H3,(H,35,41)/b15-11-/t22-,23-,24+,27-,33+/m0/s1
InChIKeyRNFKFSMDLBGGRC-UENBCYFFSA-N
XLogP4.18
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.84
LogP ≤ 54.18
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)-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 with MolForge

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Related Compounds

(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
ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
CID 123916997
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
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123773856
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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 123786872
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)-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
[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane
CID 160774592
(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123538900
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
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 N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58212859

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](Oc3nc4ccccc4n3C(C)(C)C)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is RNFKFSMDLBGGRC-UENBCYFFSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-22-14-10-8-7-9-11-15-23-19-33(23,30(41)35-45(42,43)36(5)6)20-28(39)27-18-24(21-37(27)29(22)40)44-31-34-25-16-12-13-17-26(25)38(31)32(2,3)4/h11-13,15-17,22-24,27H,7-10,14,18-21H2,1-6H3,(H,35,41)/b15-11-/t22-,23-,24+,27-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 641.84 g/mol, XLogP of 4.18, 5 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)-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 is sourced from PubChem (CID 58213078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).