(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)

C44H60N6O12 — CID 3051811

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)
SMILESCCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.CCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C20H27N3O3.C4H6O6/c2*1-5-21(6-2)11-12-22-16-10-8-9-15-18(20(25)26-7-3)14(4)23(19(15)16)13-17(22)24;5-1(3(7)8)2(6)4(9)10/h2*8-10H,5-7,11-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyYSWDFMSMWZGYKE-CEAXSRTFSA-N
MW864.99 g/mol
LogP3.51
Rot. Bonds17

About (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)

(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) (PubChem CID 3051811) has the molecular formula C44H60N6O12 and a molecular weight of 864.99 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate).

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)
PubChem CID3051811
Molecular FormulaC44H60N6O12
Molecular Weight864.99 g/mol
Exact Mass864.43
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)
SMILESCCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.CCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C20H27N3O3.C4H6O6/c2*1-5-21(6-2)11-12-22-16-10-8-9-15-18(20(25)26-7-3)14(4)23(19(15)16)13-17(22)24;5-1(3(7)8)2(6)4(9)10/h2*8-10H,5-7,11-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyYSWDFMSMWZGYKE-CEAXSRTFSA-N
XLogP3.51
TPSA224.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) (CID 3051811) is (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate).
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) is CCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.CCOC(=O)c1c(C)n2c3c(cccc13)N(CCN(CC)CC)C(=O)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)?
The InChIKey is YSWDFMSMWZGYKE-CEAXSRTFSA-N. The full InChI is InChI=1S/2C20H27N3O3.C4H6O6/c2*1-5-21(6-2)11-12-22-16-10-8-9-15-18(20(25)26-7-3)14(4)23(19(15)16)13-17(22)24;5-1(3(7)8)2(6)4(9)10/h2*8-10H,5-7,11-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate)?
(2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) has a molecular weight of 864.99 g/mol, XLogP of 3.51, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;bis(ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate) is sourced from PubChem (CID 3051811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).