(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one

C29H38N2O8 — CID 25115416

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;1-,2-/m10/s1
InChIKeyACRMUSVWIFZVSM-AEABCVGESA-N
MW542.63 g/mol
LogP1.44
Rot. Bonds9

About (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one

(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 25115416) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID25115416
Molecular FormulaC29H38N2O8
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;1-,2-/m10/s1
InChIKeyACRMUSVWIFZVSM-AEABCVGESA-N
XLogP1.44
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one (CID 25115416) is (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one is C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is ACRMUSVWIFZVSM-AEABCVGESA-N. The full InChI is InChI=1S/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;1-,2-/m10/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 542.63 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 25115416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).