(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C32H47N7O6S — CID 123559508

IUPAC(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@H]4C=CCCCCC[C@H](N)C(=O)N3C1)n2C(C)C
InChIInChI=1S/C32H47N7O6S/c1-6-21-13-12-16-25-27(21)34-31(39(25)20(2)3)45-23-17-26-28(40)35-32(30(42)36-46(43,44)37(4)5)18-22(32)14-10-8-7-9-11-15-24(33)29(41)38(26)19-23/h10,12-14,16,20,22-24,26H,6-9,11,15,17-19,33H2,1-5H3,(H,35,40)(H,36,42)/t22-,23-,24+,26+,32-/m1/s1
InChIKeyLHSUQSVSMVZKKX-UAPWEPIKSA-N
MW657.84 g/mol
LogP2.17
Rot. Bonds7

About (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123559508) has the molecular formula C32H47N7O6S and a molecular weight of 657.84 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID123559508
Molecular FormulaC32H47N7O6S
Molecular Weight657.84 g/mol
Exact Mass657.33
IUPAC Name(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@H]4C=CCCCCC[C@H](N)C(=O)N3C1)n2C(C)C
InChIInChI=1S/C32H47N7O6S/c1-6-21-13-12-16-25-27(21)34-31(39(25)20(2)3)45-23-17-26-28(40)35-32(30(42)36-46(43,44)37(4)5)18-22(32)14-10-8-7-9-11-15-24(33)29(41)38(26)19-23/h10,12-14,16,20,22-24,26H,6-9,11,15,17-19,33H2,1-5H3,(H,35,40)(H,36,42)/t22-,23-,24+,26+,32-/m1/s1
InChIKeyLHSUQSVSMVZKKX-UAPWEPIKSA-N
XLogP2.17
TPSA168.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.84
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123477118
14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77299797
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 88955022
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 87415178
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 88955027
(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213124
(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91382425
(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58212835
(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
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 N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 88958226
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 87415254

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123559508) is (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@H]4C=CCCCCC[C@H](N)C(=O)N3C1)n2C(C)C.
What is the InChIKey of (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is LHSUQSVSMVZKKX-UAPWEPIKSA-N. The full InChI is InChI=1S/C32H47N7O6S/c1-6-21-13-12-16-25-27(21)34-31(39(25)20(2)3)45-23-17-26-28(40)35-32(30(42)36-46(43,44)37(4)5)18-22(32)14-10-8-7-9-11-15-24(33)29(41)38(26)19-23/h10,12-14,16,20,22-24,26H,6-9,11,15,17-19,33H2,1-5H3,(H,35,40)(H,36,42)/t22-,23-,24+,26+,32-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 657.84 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-14-amino-N-(dimethylsulfamoyl)-18-(4-ethyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123559508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).