prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate

C58H68F2N4O12Si — CID 58473187

IUPACprop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate
SMILESC=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CC
InChIInChI=1S/C58H68F2N4O12Si/c1-11-23-73-53(65)36-75-57(69)62-49-32-52(51(70-8)30-47(49)55(67)63-33-40(28-44(63)13-3)38-15-19-42(59)20-16-38)72-26-14-25-71-50-31-48(61-56(68)74-24-12-2)46(27-37(50)4)54(66)64-34-41(39-17-21-43(60)22-18-39)29-45(64)35-76-77(9,10)58(5,6)7/h11-12,15-22,27,30-34,44-45H,1-2,13-14,23-26,28-29,35-36H2,3-10H3,(H,61,68)(H,62,69)/t44-,45+/m1/s1
InChIKeyMKZYZAWKDNFWDN-UVTBUIGASA-N
MW1079.28 g/mol
LogP12.08
Rot. Bonds23

About prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate

prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate (PubChem CID 58473187) has the molecular formula C58H68F2N4O12Si and a molecular weight of 1079.28 g/mol. Its IUPAC name is prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate
PubChem CID58473187
Molecular FormulaC58H68F2N4O12Si
Molecular Weight1079.28 g/mol
Exact Mass1078.46
IUPAC Nameprop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate
SMILESC=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CC
InChIInChI=1S/C58H68F2N4O12Si/c1-11-23-73-53(65)36-75-57(69)62-49-32-52(51(70-8)30-47(49)55(67)63-33-40(28-44(63)13-3)38-15-19-42(59)20-16-38)72-26-14-25-71-50-31-48(61-56(68)74-24-12-2)46(27-37(50)4)54(66)64-34-41(39-17-21-43(60)22-18-39)29-45(64)35-76-77(9,10)58(5,6)7/h11-12,15-22,27,30-34,44-45H,1-2,13-14,23-26,28-29,35-36H2,3-10H3,(H,61,68)(H,62,69)/t44-,45+/m1/s1
InChIKeyMKZYZAWKDNFWDN-UVTBUIGASA-N
XLogP12.08
TPSA180.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.28
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate?
The IUPAC name of prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate (CID 58473187) is prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate.
What is the SMILES notation for prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate?
The canonical SMILES for prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate is C=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CC.
What is the InChIKey of prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate?
The InChIKey is MKZYZAWKDNFWDN-UVTBUIGASA-N. The full InChI is InChI=1S/C58H68F2N4O12Si/c1-11-23-73-53(65)36-75-57(69)62-49-32-52(51(70-8)30-47(49)55(67)63-33-40(28-44(63)13-3)38-15-19-42(59)20-16-38)72-26-14-25-71-50-31-48(61-56(68)74-24-12-2)46(27-37(50)4)54(66)64-34-41(39-17-21-43(60)22-18-39)29-45(64)35-76-77(9,10)58(5,6)7/h11-12,15-22,27,30-34,44-45H,1-2,13-14,23-26,28-29,35-36H2,3-10H3,(H,61,68)(H,62,69)/t44-,45+/m1/s1.
What are the key properties of prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate?
prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate has a molecular weight of 1079.28 g/mol, XLogP of 12.08, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-2-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]acetate is sourced from PubChem (CID 58473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).