(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

C36H33NO8 — CID 138402144

IUPAC(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCC12NC(Cc3ccccc31)c1ccccc12.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C16H15N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-9,15,17H,10H2,1H3/t15-,16-;/m0./s1
InChIKeyWPQFSZXXIYOEJV-MOGJOVFKSA-N
MW607.66 g/mol
LogP5.37
Rot. Bonds7

About (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (PubChem CID 138402144) has the molecular formula C36H33NO8 and a molecular weight of 607.66 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
PubChem CID138402144
Molecular FormulaC36H33NO8
Molecular Weight607.66 g/mol
Exact Mass607.22
IUPAC Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCC12NC(Cc3ccccc31)c1ccccc12.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C16H15N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-9,15,17H,10H2,1H3/t15-,16-;/m0./s1
InChIKeyWPQFSZXXIYOEJV-MOGJOVFKSA-N
XLogP5.37
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene with MolForge

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Related Compounds

(3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine, hemi((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate)
CID 67295176
(+)-(10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-diyl)ammonium hydrogen (S-(R*,R*))-2,3-bis(p-toluoyloxy)succinate
CID 44153878
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 44633026
bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 86660572
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 170845577
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
CID 67295181
bis((1-benzyl-4-methylpiperidin-3-yl)methanamine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 67295259
bis(1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
CID 67295282
(2S,3S)-2-hydroxy-3-(4-methylbenzoyl)oxybutanedioic acid;2-hydroxy-3-(4-methylbenzoyl)oxybutanedioic acid;(1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69626791
2-benzoyloxy-3-hydroxybutanedioic acid;(2S,3S)-2-benzoyloxy-3-hydroxybutanedioic acid;(1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69626849
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine
CID 69654926
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]-2-[(4S)-4-methyl-1-(2-methylphenyl)-2,3-dihydro-1H-isoquinolin-4-yl]butanedioic acid
CID 69893194

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (CID 138402144) is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is CC12NC(Cc3ccccc31)c1ccccc12.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The InChIKey is WPQFSZXXIYOEJV-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H18O8.C16H15N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-9,15,17H,10H2,1H3/t15-,16-;/m0./s1.
What are the key properties of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene has a molecular weight of 607.66 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 138402144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).