(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid

C133H143N5O24S — CID 157477421

IUPAC(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(C(=O)Cc1ccccc1OCCCCCC(=O)O)c1ccc(-c2ccco2)cc1.[2H]C([2H])(C(=O)N(c1ccc(-c2ccco2)cc1)C(C)C)c1ccccc1OCCCCCC(=O)O.[2H]C([2H])(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)c1sc(C)nc1-c1ccc(-c2ccco2)cc1
InChIInChI=1S/2C27H31NO5.C27H27NO4S.2C26H27NO5/c2*1-20(2)28(23-15-13-21(14-16-23)24-11-8-18-33-24)26(29)19-22-9-5-6-10-25(22)32-17-7-3-4-12-27(30)31;1-19-28-27(21-14-12-20(13-15-21)23-10-7-17-32-23)25(33-19)18-22-8-4-5-9-24(22)31-16-6-2-3-11-26(29)30;2*1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h2*5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,30,31);4-5,7-10,12-15,17H,2-3,6,11,16,18H2,1H3,(H,29,30);2*3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b;;;2*19-15+/i20D;19D2;18D;18D2;18D
InChIKeyBVTJXNCQQMODKW-QKRMETQRSA-N
MW2234.73 g/mol
LogP29.72
Rot. Bonds55

About (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid

(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid (PubChem CID 157477421) has the molecular formula C133H143N5O24S and a molecular weight of 2234.73 g/mol. Its IUPAC name is (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid
PubChem CID157477421
Molecular FormulaC133H143N5O24S
Molecular Weight2234.73 g/mol
Exact Mass2233.03
IUPAC Name(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(C(=O)Cc1ccccc1OCCCCCC(=O)O)c1ccc(-c2ccco2)cc1.[2H]C([2H])(C(=O)N(c1ccc(-c2ccco2)cc1)C(C)C)c1ccccc1OCCCCCC(=O)O.[2H]C([2H])(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)c1sc(C)nc1-c1ccc(-c2ccco2)cc1
InChIInChI=1S/2C27H31NO5.C27H27NO4S.2C26H27NO5/c2*1-20(2)28(23-15-13-21(14-16-23)24-11-8-18-33-24)26(29)19-22-9-5-6-10-25(22)32-17-7-3-4-12-27(30)31;1-19-28-27(21-14-12-20(13-15-21)23-10-7-17-32-23)25(33-19)18-22-8-4-5-9-24(22)31-16-6-2-3-11-26(29)30;2*1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h2*5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,30,31);4-5,7-10,12-15,17H,2-3,6,11,16,18H2,1H3,(H,29,30);2*3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b;;;2*19-15+/i20D;19D2;18D;18D2;18D
InChIKeyBVTJXNCQQMODKW-QKRMETQRSA-N
XLogP29.72
TPSA392.48 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.73
LogP ≤ 529.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid?
The IUPAC name of (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid (CID 157477421) is (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid.
What is the SMILES notation for (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid?
The canonical SMILES for (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(C(=O)Cc1ccccc1OCCCCCC(=O)O)c1ccc(-c2ccco2)cc1.[2H]C([2H])(C(=O)N(c1ccc(-c2ccco2)cc1)C(C)C)c1ccccc1OCCCCCC(=O)O.[2H]C([2H])(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)c1sc(C)nc1-c1ccc(-c2ccco2)cc1.
What is the InChIKey of (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid?
The InChIKey is BVTJXNCQQMODKW-QKRMETQRSA-N. The full InChI is InChI=1S/2C27H31NO5.C27H27NO4S.2C26H27NO5/c2*1-20(2)28(23-15-13-21(14-16-23)24-11-8-18-33-24)26(29)19-22-9-5-6-10-25(22)32-17-7-3-4-12-27(30)31;1-19-28-27(21-14-12-20(13-15-21)23-10-7-17-32-23)25(33-19)18-22-8-4-5-9-24(22)31-16-6-2-3-11-26(29)30;2*1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h2*5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,30,31);4-5,7-10,12-15,17H,2-3,6,11,16,18H2,1H3,(H,29,30);2*3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b;;;2*19-15+/i20D;19D2;18D;18D2;18D.
What are the key properties of (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid?
(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid has a molecular weight of 2234.73 g/mol, XLogP of 29.72, 55 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid;6-[2-[2-[N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)anilino]-2-oxoethyl]phenoxy]hexanoic acid;(E)-6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[2-[1,1-dideuterio-2-[4-(furan-2-yl)-N-propan-2-ylanilino]-2-oxoethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 157477421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).