prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate

C52H62F2N4O8Si — CID 58473136

IUPACprop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H62F2N4O8Si/c1-10-21-65-51(61)56-45-29-46(33(3)24-43(45)50(60)58-31-37(35-15-19-39(54)20-16-35)26-41(58)32-66-67(8,9)52(4,5)6)63-22-12-23-64-48-28-44(55)42(27-47(48)62-7)49(59)57-30-36(25-40(57)11-2)34-13-17-38(53)18-14-34/h10,13-20,24,27-31,40-41H,1,11-12,21-23,25-26,32,55H2,2-9H3,(H,56,61)/t40-,41+/m1/s1
InChIKeyWTCURCICXSTJFF-ZFESHMOZSA-N
MW937.17 g/mol
LogP11.39
Rot. Bonds18

About prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate

prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate (PubChem CID 58473136) has the molecular formula C52H62F2N4O8Si and a molecular weight of 937.17 g/mol. Its IUPAC name is prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate
PubChem CID58473136
Molecular FormulaC52H62F2N4O8Si
Molecular Weight937.17 g/mol
Exact Mass936.43
IUPAC Nameprop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H62F2N4O8Si/c1-10-21-65-51(61)56-45-29-46(33(3)24-43(45)50(60)58-31-37(35-15-19-39(54)20-16-35)26-41(58)32-66-67(8,9)52(4,5)6)63-22-12-23-64-48-28-44(55)42(27-47(48)62-7)49(59)57-30-36(25-40(57)11-2)34-13-17-38(53)18-14-34/h10,13-20,24,27-31,40-41H,1,11-12,21-23,25-26,32,55H2,2-9H3,(H,56,61)/t40-,41+/m1/s1
InChIKeyWTCURCICXSTJFF-ZFESHMOZSA-N
XLogP11.39
TPSA141.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.17
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate (CID 58473136) is prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate is C=CCOC(=O)Nc1cc(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate?
The InChIKey is WTCURCICXSTJFF-ZFESHMOZSA-N. The full InChI is InChI=1S/C52H62F2N4O8Si/c1-10-21-65-51(61)56-45-29-46(33(3)24-43(45)50(60)58-31-37(35-15-19-39(54)20-16-35)26-41(58)32-66-67(8,9)52(4,5)6)63-22-12-23-64-48-28-44(55)42(27-47(48)62-7)49(59)57-30-36(25-40(57)11-2)34-13-17-38(53)18-14-34/h10,13-20,24,27-31,40-41H,1,11-12,21-23,25-26,32,55H2,2-9H3,(H,56,61)/t40-,41+/m1/s1.
What are the key properties of prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate?
prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate has a molecular weight of 937.17 g/mol, XLogP of 11.39, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-[3-[5-amino-4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 58473136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).