(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole

C38H48ClN5O6S — CID 123180896

IUPAC(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](Nc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CCn1c(Cl)nc2ccccc21
InChIInChI=1S/C29H39N3O6S.C9H9ClN2/c1-28(14-15-28)39(37,38)31-27(36)29-17-20(29)10-6-3-2-4-9-13-23(30-21-11-7-5-8-12-21)26(35)32-19-22(33)16-24(32)25(34)18-29;1-2-12-8-6-4-3-5-7(8)11-9(12)10/h5-8,10-12,20,22-24,30,33H,2-4,9,13-19H2,1H3,(H,31,36);3-6H,2H2,1H3/b10-6-;/t20-,22-,23+,24+,29-;/m1./s1
InChIKeyRWNAPABDYWYBHF-MZHRUZTGSA-N
MW738.35 g/mol
LogP5.62
Rot. Bonds6

About (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole

(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole (PubChem CID 123180896) has the molecular formula C38H48ClN5O6S and a molecular weight of 738.35 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole
PubChem CID123180896
Molecular FormulaC38H48ClN5O6S
Molecular Weight738.35 g/mol
Exact Mass737.30
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](Nc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CCn1c(Cl)nc2ccccc21
InChIInChI=1S/C29H39N3O6S.C9H9ClN2/c1-28(14-15-28)39(37,38)31-27(36)29-17-20(29)10-6-3-2-4-9-13-23(30-21-11-7-5-8-12-21)26(35)32-19-22(33)16-24(32)25(34)18-29;1-2-12-8-6-4-3-5-7(8)11-9(12)10/h5-8,10-12,20,22-24,30,33H,2-4,9,13-19H2,1H3,(H,31,36);3-6H,2H2,1H3/b10-6-;/t20-,22-,23+,24+,29-;/m1./s1
InChIKeyRWNAPABDYWYBHF-MZHRUZTGSA-N
XLogP5.62
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.35
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole with MolForge

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Related Compounds

(1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58212990
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176848
(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
(1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176591
(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123894450
(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123586638
(1S,4R,6S,7Z,14R,18R)-18-(1-benzylbenzimidazol-2-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-benzyl-2-chlorobenzimidazole;(1S,4R,6S,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 159490252
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate
CID 123702079
(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58177180
(1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176554
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176541
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176523

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole (CID 123180896) is (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](Nc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CCn1c(Cl)nc2ccccc21.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole?
The InChIKey is RWNAPABDYWYBHF-MZHRUZTGSA-N. The full InChI is InChI=1S/C29H39N3O6S.C9H9ClN2/c1-28(14-15-28)39(37,38)31-27(36)29-17-20(29)10-6-3-2-4-9-13-23(30-21-11-7-5-8-12-21)26(35)32-19-22(33)16-24(32)25(34)18-29;1-2-12-8-6-4-3-5-7(8)11-9(12)10/h5-8,10-12,20,22-24,30,33H,2-4,9,13-19H2,1H3,(H,31,36);3-6H,2H2,1H3/b10-6-;/t20-,22-,23+,24+,29-;/m1./s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole?
(1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole has a molecular weight of 738.35 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;2-chloro-1-ethylbenzimidazole is sourced from PubChem (CID 123180896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).