(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

C33H40N4O5S — CID 163481109

IUPAC(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
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C(C)CCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C33H40N4O5S/c1-20-14-15-25-28(16-20)43-32(35-25)42-23-17-27-29(38)36-33(31(40)41)18-24(33)21(2)10-6-3-4-9-13-26(30(39)37(27)19-23)34-22-11-7-5-8-12-22/h5,7-8,11-12,14-16,21,23-24,26-27,34H,3-4,6,9-10,13,17-19H2,1-2H3,(H,36,38)(H,40,41)/t21?,23-,24+,26+,27+,33-/m1/s1
InChIKeyCEPOFWSGQIFMRP-NEACOPJWSA-N
MW604.77 g/mol
LogP5.38
Rot. Bonds5

About (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

(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 (PubChem CID 163481109) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163481109
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name(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
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C(C)CCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C33H40N4O5S/c1-20-14-15-25-28(16-20)43-32(35-25)42-23-17-27-29(38)36-33(31(40)41)18-24(33)21(2)10-6-3-4-9-13-26(30(39)37(27)19-23)34-22-11-7-5-8-12-22/h5,7-8,11-12,14-16,21,23-24,26-27,34H,3-4,6,9-10,13,17-19H2,1-2H3,(H,36,38)(H,40,41)/t21?,23-,24+,26+,27+,33-/m1/s1
InChIKeyCEPOFWSGQIFMRP-NEACOPJWSA-N
XLogP5.38
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91586085
(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
sodium;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-chloroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydroxide
CID 158241082
(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-N-phenoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90756058
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91053556
(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70215246
(1S,4R,6S,14S,18R)-14-(benzylamino)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91275496
methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90891754
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C(C)CCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)sc2c1.
What is the InChIKey of (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?
The InChIKey is CEPOFWSGQIFMRP-NEACOPJWSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-20-14-15-25-28(16-20)43-32(35-25)42-23-17-27-29(38)36-33(31(40)41)18-24(33)21(2)10-6-3-4-9-13-26(30(39)37(27)19-23)34-22-11-7-5-8-12-22/h5,7-8,11-12,14-16,21,23-24,26-27,34H,3-4,6,9-10,13,17-19H2,1-2H3,(H,36,38)(H,40,41)/t21?,23-,24+,26+,27+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.77 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163481109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).