6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide

C161H193N11O30 — CID 159945820

About 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide

6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide (PubChem CID 159945820) has the molecular formula C161H193N11O30 and a molecular weight of 2768.40 g/mol. Its IUPAC name is 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
• PubChem CID: 159945820
• Molecular Formula: C161H193N11O30
• Molecular Weight: 2768.40 g/mol
• Exact Mass: 2766.43
• IUPAC Name: 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
• SMILES: [2H]C(C1CNCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CC2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCc1n[nH]c(=O)o1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCN1CCC(C(=O)O)C1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
• InChI: InChI=1S/C28H32N2O5.C28H31NO5.C28H33NO4.C27H29N3O5.C25H34N2O6.C25H34N2O5/c1-20(2)30(27(31)22-11-9-21(10-12-22)25-8-5-16-34-25)19-23-6-3-4-7-26(23)35-17-15-29-14-13-24(18-29)28(32)33;1-20(2)29(28(32)23-13-11-22(12-14-23)25-9-6-17-33-25)19-24-7-4-5-8-26(24)34-18-16-21(3)10-15-27(30)31;1-21(2)29(28(32)24-17-15-23(16-18-24)14-13-22-11-12-22)20-25-8-5-6-9-26(25)33-19-7-3-4-10-27(30)31;1-19(2)30(26(31)21-14-12-20(13-15-21)23-10-7-17-34-23)18-22-8-3-4-9-24(22)33-16-6-5-11-25-28-29-27(32)35-25;1-19(2)27(25(30)21-11-9-20(10-12-21)22-7-6-15-32-22)18-26-13-16-31-17-23(26)33-14-5-3-4-8-24(28)29;1-18(2)27(25(30)20-11-9-19(10-12-20)22-7-6-14-31-22)17-21-15-26-16-23(21)32-13-5-3-4-8-24(28)29/h3-12,16,20,24H,13-15,17-19H2,1-2H3,(H,32,33);4-9,11-14,16-17,20H,10,15,18-19H2,1-3H3,(H,30,31);5-6,8-9,15-18,21-22H,3-4,7,10-12,19-20H2,1-2H3,(H,30,31);3-4,7-10,12-15,17,19H,5-6,11,16,18H2,1-2H3,(H,29,32);6-7,9-12,15,19,23H,3-5,8,13-14,16-18H2,1-2H3,(H,28,29);6-7,9-12,14,18,21,23,26H,3-5,8,13,15-17H2,1-2H3,(H,28,29)/b;21-16+;;;;/i2*19D;20D;2*18D;17D
• InChIKey: OBLWGMZJNIHCAJ-FZGAFMSCSA-N
• XLogP: 29.69
• TPSA: 516.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 67
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2768.40
LogP ≤ 5	29.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide?

The IUPAC name of 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide (CID 159945820) is 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide.

What is the SMILES notation for 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide?

The canonical SMILES for 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide is [2H]C(C1CNCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OC/C=C(\C)CCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CC2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCc1n[nH]c(=O)o1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCN1CCC(C(=O)O)C1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.

What is the InChIKey of 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide?

The InChIKey is OBLWGMZJNIHCAJ-FZGAFMSCSA-N. The full InChI is InChI=1S/C28H32N2O5.C28H31NO5.C28H33NO4.C27H29N3O5.C25H34N2O6.C25H34N2O5/c1-20(2)30(27(31)22-11-9-21(10-12-22)25-8-5-16-34-25)19-23-6-3-4-7-26(23)35-17-15-29-14-13-24(18-29)28(32)33;1-20(2)29(28(32)23-13-11-22(12-14-23)25-9-6-17-33-25)19-24-7-4-5-8-26(24)34-18-16-21(3)10-15-27(30)31;1-21(2)29(28(32)24-17-15-23(16-18-24)14-13-22-11-12-22)20-25-8-5-6-9-26(25)33-19-7-3-4-10-27(30)31;1-19(2)30(26(31)21-14-12-20(13-15-21)23-10-7-17-34-23)18-22-8-3-4-9-24(22)33-16-6-5-11-25-28-29-27(32)35-25;1-19(2)27(25(30)21-11-9-20(10-12-21)22-7-6-15-32-22)18-26-13-16-31-17-23(26)33-14-5-3-4-8-24(28)29;1-18(2)27(25(30)20-11-9-19(10-12-20)22-7-6-14-31-22)17-21-15-26-16-23(21)32-13-5-3-4-8-24(28)29/h3-12,16,20,24H,13-15,17-19H2,1-2H3,(H,32,33);4-9,11-14,16-17,20H,10,15,18-19H2,1-3H3,(H,30,31);5-6,8-9,15-18,21-22H,3-4,7,10-12,19-20H2,1-2H3,(H,30,31);3-4,7-10,12-15,17,19H,5-6,11,16,18H2,1-2H3,(H,29,32);6-7,9-12,15,19,23H,3-5,8,13-14,16-18H2,1-2H3,(H,28,29);6-7,9-12,14,18,21,23,26H,3-5,8,13,15-17H2,1-2H3,(H,28,29)/b;21-16+;;;;/i2*19D;20D;2*18D;17D.

What are the key properties of 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide?

6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide has a molecular weight of 2768.40 g/mol, XLogP of 29.69, 67 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-propan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]pyrrolidine-3-carboxylic acid;(E)-6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]-4-methylhex-4-enoic acid;6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]oxyhexanoic acid;N-[deuterio-[2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 159945820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).