dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate

C28H32N2O9 — CID 134925426

IUPACdimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C(=O)CC([C@H](OCc2ccccc2)[C@@H](O)COCc2ccccc2)N1C(C)=O
InChIInChI=1S/C28H32N2O9/c1-19(31)29-22(14-25(33)30(29)23(28(35)37-3)15-26(34)36-2)27(39-17-21-12-8-5-9-13-21)24(32)18-38-16-20-10-6-4-7-11-20/h4-13,15,22,24,27,32H,14,16-18H2,1-3H3/b23-15+/t22?,24-,27-/m0/s1
InChIKeyJETDMHNDKZSEHG-TYQGSFKYSA-N
MW540.57 g/mol
LogP1.74
Rot. Bonds12

About dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate

dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate (PubChem CID 134925426) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate
PubChem CID134925426
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Namedimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C(=O)CC([C@H](OCc2ccccc2)[C@@H](O)COCc2ccccc2)N1C(C)=O
InChIInChI=1S/C28H32N2O9/c1-19(31)29-22(14-25(33)30(29)23(28(35)37-3)15-26(34)36-2)27(39-17-21-12-8-5-9-13-21)24(32)18-38-16-20-10-6-4-7-11-20/h4-13,15,22,24,27,32H,14,16-18H2,1-3H3/b23-15+/t22?,24-,27-/m0/s1
InChIKeyJETDMHNDKZSEHG-TYQGSFKYSA-N
XLogP1.74
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
(5S)-5-[(1S,2R)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]pyrazolidin-3-one
CID 134876910
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate (CID 134925426) is dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C(=O)CC([C@H](OCc2ccccc2)[C@@H](O)COCc2ccccc2)N1C(C)=O.
What is the InChIKey of dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate?
The InChIKey is JETDMHNDKZSEHG-TYQGSFKYSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-19(31)29-22(14-25(33)30(29)23(28(35)37-3)15-26(34)36-2)27(39-17-21-12-8-5-9-13-21)24(32)18-38-16-20-10-6-4-7-11-20/h4-13,15,22,24,27,32H,14,16-18H2,1-3H3/b23-15+/t22?,24-,27-/m0/s1.
What are the key properties of dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate?
dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate has a molecular weight of 540.57 g/mol, XLogP of 1.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-acetyl-3-[(1S,2S)-2-hydroxy-1,3-bis(phenylmethoxy)propyl]-5-oxopyrazolidin-1-yl]but-2-enedioate is sourced from PubChem (CID 134925426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).