ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C25H36N2O7 — CID 91490455

IUPACethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@@H]1CCN(Cc2ccc(OC)cc2OC)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-7-33-22(28)11-9-19(26-24(30)34-25(2,3)4)14-17-12-13-27(23(17)29)16-18-8-10-20(31-5)15-21(18)32-6/h8-11,15,17,19H,7,12-14,16H2,1-6H3,(H,26,30)/t17-,19+/m0/s1
InChIKeyHWTXDCNTEYJBDR-PKOBYXMFSA-N
MW476.57 g/mol
LogP3.45
Rot. Bonds10

About ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 91490455) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID91490455
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Nameethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@@H]1CCN(Cc2ccc(OC)cc2OC)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-7-33-22(28)11-9-19(26-24(30)34-25(2,3)4)14-17-12-13-27(23(17)29)16-18-8-10-20(31-5)15-21(18)32-6/h8-11,15,17,19H,7,12-14,16H2,1-6H3,(H,26,30)/t17-,19+/m0/s1
InChIKeyHWTXDCNTEYJBDR-PKOBYXMFSA-N
XLogP3.45
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 91490455) is ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)C=C[C@H](C[C@@H]1CCN(Cc2ccc(OC)cc2OC)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is HWTXDCNTEYJBDR-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-7-33-22(28)11-9-19(26-24(30)34-25(2,3)4)14-17-12-13-27(23(17)29)16-18-8-10-20(31-5)15-21(18)32-6/h8-11,15,17,19H,7,12-14,16H2,1-6H3,(H,26,30)/t17-,19+/m0/s1.
What are the key properties of ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 91490455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).