(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

C36H45N5O6S2 — CID 148883414

IUPAC(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
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C36H45N5O6S2/c1-23-14-17-28-31(18-23)48-35(38-28)47-26-19-30-32(42)39-36(34(44)40-49(45,46)27-15-16-27)20-25(36)12-8-3-2-4-9-13-29(33(43)41(30)22-26)37-21-24-10-6-5-7-11-24/h5-7,10-11,14,17-18,25-27,29-30,37H,2-4,8-9,12-13,15-16,19-22H2,1H3,(H,39,42)(H,40,44)/t25-,26-,29+,30+,36-/m1/s1
InChIKeyPDNCIWNQOFBXJM-OYQICFEYSA-N
MW707.92 g/mol
LogP4.34
Rot. Bonds8

About (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

(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 (PubChem CID 148883414) has the molecular formula C36H45N5O6S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148883414
Molecular FormulaC36H45N5O6S2
Molecular Weight707.92 g/mol
Exact Mass707.28
IUPAC Name(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
SMILESCc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)sc2c1
InChIInChI=1S/C36H45N5O6S2/c1-23-14-17-28-31(18-23)48-35(38-28)47-26-19-30-32(42)39-36(34(44)40-49(45,46)27-15-16-27)20-25(36)12-8-3-2-4-9-13-29(33(43)41(30)22-26)37-21-24-10-6-5-7-11-24/h5-7,10-11,14,17-18,25-27,29-30,37H,2-4,8-9,12-13,15-16,19-22H2,1H3,(H,39,42)(H,40,44)/t25-,26-,29+,30+,36-/m1/s1
InChIKeyPDNCIWNQOFBXJM-OYQICFEYSA-N
XLogP4.34
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.92
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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)-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,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
(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
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679
(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-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
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57415001
14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 77459484
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415000
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2,2,2-trifluoroethylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 154560122
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57415255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)sc2c1.
What is the InChIKey of (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?
The InChIKey is PDNCIWNQOFBXJM-OYQICFEYSA-N. The full InChI is InChI=1S/C36H45N5O6S2/c1-23-14-17-28-31(18-23)48-35(38-28)47-26-19-30-32(42)39-36(34(44)40-49(45,46)27-15-16-27)20-25(36)12-8-3-2-4-9-13-29(33(43)41(30)22-26)37-21-24-10-6-5-7-11-24/h5-7,10-11,14,17-18,25-27,29-30,37H,2-4,8-9,12-13,15-16,19-22H2,1H3,(H,39,42)(H,40,44)/t25-,26-,29+,30+,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.92 g/mol, XLogP of 4.34, 8 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-(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 is sourced from PubChem (CID 148883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).