[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone

C48H58F2N4O6Si — CID 58473117

IUPAC[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone
SMILESCC[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)cc1N
InChIInChI=1S/C48H58F2N4O6Si/c1-9-37-22-33(31-11-15-35(49)16-12-31)27-53(37)47(56)40-24-44(57-6)45(26-42(40)52)59-20-10-19-58-43-25-41(51)39(21-30(43)2)46(55)54-28-34(32-13-17-36(50)18-14-32)23-38(54)29-60-61(7,8)48(3,4)5/h11-18,21,24-28,37-38H,9-10,19-20,22-23,29,51-52H2,1-8H3/t37-,38+/m1/s1
InChIKeyQAYJZQFVTAZODN-AMAPPZPBSA-N
MW853.10 g/mol
LogP10.24
Rot. Bonds15

About [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone

[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 58473117) has the molecular formula C48H58F2N4O6Si and a molecular weight of 853.10 g/mol. Its IUPAC name is [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone
PubChem CID58473117
Molecular FormulaC48H58F2N4O6Si
Molecular Weight853.10 g/mol
Exact Mass852.41
IUPAC Name[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone
SMILESCC[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)cc1N
InChIInChI=1S/C48H58F2N4O6Si/c1-9-37-22-33(31-11-15-35(49)16-12-31)27-53(37)47(56)40-24-44(57-6)45(26-42(40)52)59-20-10-19-58-43-25-41(51)39(21-30(43)2)46(55)54-28-34(32-13-17-36(50)18-14-32)23-38(54)29-60-61(7,8)48(3,4)5/h11-18,21,24-28,37-38H,9-10,19-20,22-23,29,51-52H2,1-8H3/t37-,38+/m1/s1
InChIKeyQAYJZQFVTAZODN-AMAPPZPBSA-N
XLogP10.24
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.10
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone?
The IUPAC name of [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone (CID 58473117) is [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone is CC[C@@H]1CC(c2ccc(F)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(N)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2C)cc1N.
What is the InChIKey of [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone?
The InChIKey is QAYJZQFVTAZODN-AMAPPZPBSA-N. The full InChI is InChI=1S/C48H58F2N4O6Si/c1-9-37-22-33(31-11-15-35(49)16-12-31)27-53(37)47(56)40-24-44(57-6)45(26-42(40)52)59-20-10-19-58-43-25-41(51)39(21-30(43)2)46(55)54-28-34(32-13-17-36(50)18-14-32)23-38(54)29-60-61(7,8)48(3,4)5/h11-18,21,24-28,37-38H,9-10,19-20,22-23,29,51-52H2,1-8H3/t37-,38+/m1/s1.
What are the key properties of [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone?
[2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 853.10 g/mol, XLogP of 10.24, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]propoxy]-5-methoxyphenyl]-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 58473117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).