2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine

C37H46N2O11S — CID 18353205

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
SMILESCCN(C(C)Cc1ccc(OC)cc1)C(C1CCNCC1)S(C)(=O)=O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H32N2O3S.C18H14O8/c1-5-21(15(2)14-16-6-8-18(24-3)9-7-16)19(25(4,22)23)17-10-12-20-13-11-17;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-9,15,17,19-20H,5,10-14H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyVORIPHHHZBGYLP-UHFFFAOYSA-N
MW726.85 g/mol
LogP2.70
Rot. Bonds15

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine (PubChem CID 18353205) has the molecular formula C37H46N2O11S and a molecular weight of 726.85 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
PubChem CID18353205
Molecular FormulaC37H46N2O11S
Molecular Weight726.85 g/mol
Exact Mass726.28
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
SMILESCCN(C(C)Cc1ccc(OC)cc1)C(C1CCNCC1)S(C)(=O)=O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H32N2O3S.C18H14O8/c1-5-21(15(2)14-16-6-8-18(24-3)9-7-16)19(25(4,22)23)17-10-12-20-13-11-17;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-9,15,17,19-20H,5,10-14H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyVORIPHHHZBGYLP-UHFFFAOYSA-N
XLogP2.70
TPSA207.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.85
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine (CID 18353205) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine is CCN(C(C)Cc1ccc(OC)cc1)C(C1CCNCC1)S(C)(=O)=O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine?
The InChIKey is VORIPHHHZBGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S.C18H14O8/c1-5-21(15(2)14-16-6-8-18(24-3)9-7-16)19(25(4,22)23)17-10-12-20-13-11-17;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-9,15,17,19-20H,5,10-14H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine has a molecular weight of 726.85 g/mol, XLogP of 2.70, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 18353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).