methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate

C50H66N4O11Si — CID 165028166

IUPACmethyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate
SMILESC=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H66N4O11Si/c1-13-15-61-49(58)52-42-24-43(33(5)18-40(42)48(57)54-26-32(4)17-37(54)29-65-66(11,12)50(6,7)8)63-27-34-19-35(21-38(20-34)62-30-46(55)60-10)28-64-45-23-41(51)39(22-44(45)59-9)47(56)53-25-31(3)16-36(53)14-2/h13,18-24,36-37H,1,3-4,14-17,25-30,51H2,2,5-12H3,(H,52,58)/t36-,37+/m1/s1
InChIKeyOIUKFXFUAFNPNY-AARKOHAPSA-N
MW927.18 g/mol
LogP9.00
Rot. Bonds19

About methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate

methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate (PubChem CID 165028166) has the molecular formula C50H66N4O11Si and a molecular weight of 927.18 g/mol. Its IUPAC name is methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate
PubChem CID165028166
Molecular FormulaC50H66N4O11Si
Molecular Weight927.18 g/mol
Exact Mass926.45
IUPAC Namemethyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate
SMILESC=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H66N4O11Si/c1-13-15-61-49(58)52-42-24-43(33(5)18-40(42)48(57)54-26-32(4)17-37(54)29-65-66(11,12)50(6,7)8)63-27-34-19-35(21-38(20-34)62-30-46(55)60-10)28-64-45-23-41(51)39(22-44(45)59-9)47(56)53-25-31(3)16-36(53)14-2/h13,18-24,36-37H,1,3-4,14-17,25-30,51H2,2,5-12H3,(H,52,58)/t36-,37+/m1/s1
InChIKeyOIUKFXFUAFNPNY-AARKOHAPSA-N
XLogP9.00
TPSA177.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.18
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate (CID 165028166) is methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate is C=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate?
The InChIKey is OIUKFXFUAFNPNY-AARKOHAPSA-N. The full InChI is InChI=1S/C50H66N4O11Si/c1-13-15-61-49(58)52-42-24-43(33(5)18-40(42)48(57)54-26-32(4)17-37(54)29-65-66(11,12)50(6,7)8)63-27-34-19-35(21-38(20-34)62-30-46(55)60-10)28-64-45-23-41(51)39(22-44(45)59-9)47(56)53-25-31(3)16-36(53)14-2/h13,18-24,36-37H,1,3-4,14-17,25-30,51H2,2,5-12H3,(H,52,58)/t36-,37+/m1/s1.
What are the key properties of methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate?
methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate has a molecular weight of 927.18 g/mol, XLogP of 9.00, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate is sourced from PubChem (CID 165028166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).