(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C34H37N3O8 — CID 163538755

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C14H19N3/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;1-16-7-8-17-12-5-6-15-9-11(12)10-3-2-4-13(16)14(10)17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-4,11-12,15H,5-9H2,1H3/t15-,16-;11-,12-/m10/s1
InChIKeyDZGCHZSLYJIVKC-JPSYZCRXSA-N
MW615.68 g/mol
LogP3.63
Rot. Bonds7

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 163538755) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID163538755
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C14H19N3/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;1-16-7-8-17-12-5-6-15-9-11(12)10-3-2-4-13(16)14(10)17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-4,11-12,15H,5-9H2,1H3/t15-,16-;11-,12-/m10/s1
InChIKeyDZGCHZSLYJIVKC-JPSYZCRXSA-N
XLogP3.63
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 163538755) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12.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 (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is DZGCHZSLYJIVKC-JPSYZCRXSA-N. The full InChI is InChI=1S/C20H18O8.C14H19N3/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;1-16-7-8-17-12-5-6-15-9-11(12)10-3-2-4-13(16)14(10)17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-4,11-12,15H,5-9H2,1H3/t15-,16-;11-,12-/m10/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 615.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 163538755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).