(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C36H45N5O6S2 — CID 143897487

IUPAC(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5CCCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C36H45N5O6S2/c1-23-15-16-27-30(19-23)48-34(38-27)47-26-20-29-31(42)39-36(33(44)40-49(45,46)35(2)17-18-35)21-24(36)11-7-4-3-5-10-14-28(32(43)41(29)22-26)37-25-12-8-6-9-13-25/h6,8-9,12-13,15-16,19,24,26,28-29,37H,3-5,7,10-11,14,17-18,20-22H2,1-2H3,(H,39,42)(H,40,44)/t24-,26-,28+,29+,36-/m1/s1
InChIKeyZYZDIFPDHMKMGT-NCGKNTDBSA-N
MW707.92 g/mol
LogP5.05
Rot. Bonds7

About (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 143897487) has the molecular formula C36H45N5O6S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
PubChem CID143897487
Molecular FormulaC36H45N5O6S2
Molecular Weight707.92 g/mol
Exact Mass707.28
IUPAC Name(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5CCCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C36H45N5O6S2/c1-23-15-16-27-30(19-23)48-34(38-27)47-26-20-29-31(42)39-36(33(44)40-49(45,46)35(2)17-18-35)21-24(36)11-7-4-3-5-10-14-28(32(43)41(29)22-26)37-25-12-8-6-9-13-25/h6,8-9,12-13,15-16,19,24,26,28-29,37H,3-5,7,10-11,14,17-18,20-22H2,1-2H3,(H,39,42)(H,40,44)/t24-,26-,28+,29+,36-/m1/s1
InChIKeyZYZDIFPDHMKMGT-NCGKNTDBSA-N
XLogP5.05
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6R,14S,18R)-14-(benzylamino)-N-cyclopropylsulfonyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 148883414
(1S,4R,6S,14S,18R)-14-anilino-7-methyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 163481109
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213255
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91303191
(1S,4R,6R,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(3-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 143897918
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213249
(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 143897476
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
CID 162182357
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-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 70215377
(1S,4R,6R,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 70213113
(1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91233534
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
CID 157205982

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The IUPAC name of (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 143897487) is (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.
What is the SMILES notation for (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The canonical SMILES for (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is Cc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5CCCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1.
What is the InChIKey of (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The InChIKey is ZYZDIFPDHMKMGT-NCGKNTDBSA-N. The full InChI is InChI=1S/C36H45N5O6S2/c1-23-15-16-27-30(19-23)48-34(38-27)47-26-20-29-31(42)39-36(33(44)40-49(45,46)35(2)17-18-35)21-24(36)11-7-4-3-5-10-14-28(32(43)41(29)22-26)37-25-12-8-6-9-13-25/h6,8-9,12-13,15-16,19,24,26,28-29,37H,3-5,7,10-11,14,17-18,20-22H2,1-2H3,(H,39,42)(H,40,44)/t24-,26-,28+,29+,36-/m1/s1.
What are the key properties of (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
(1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 707.92 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14S,18R)-14-anilino-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 143897487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).