6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate

C156H185BrN8O23 — CID 160917460

About 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate

6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate (PubChem CID 160917460) has the molecular formula C156H185BrN8O23 and a molecular weight of 2626.17 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate.

Molecular Properties

• Compound Name: 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate
• PubChem CID: 160917460
• Molecular Formula: C156H185BrN8O23
• Molecular Weight: 2626.17 g/mol
• Exact Mass: 2623.31
• IUPAC Name: 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate
• SMILES: [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C1(N(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)NC(C)(C)C)c2ccccc2OCCCCCC(=O)OCC)CC1.[2H]C1(N(C(=O)c2ccc(-c3ccccc3)cc2)C(C(N)=O)c2ccccc2OCCCCCC(=O)OCC)CC1.[2H]C1(N(C(=O)c2ccc(Br)cc2)C(C(=O)NC(C)(C)C)c2ccccc2OCCCCCC(=O)OCC)CC1
• InChI: InChI=1S/C36H44N2O5.C32H36N2O5.C30H39BrN2O5.2C29H33NO4/c1-5-42-32(39)18-10-7-13-25-43-31-17-12-11-16-30(31)33(34(40)37-36(2,3)4)38(29-23-24-29)35(41)28-21-19-27(20-22-28)26-14-8-6-9-15-26;1-2-38-29(35)15-7-4-10-22-39-28-14-9-8-13-27(28)30(31(33)36)34(26-20-21-26)32(37)25-18-16-24(17-19-25)23-11-5-3-6-12-23;1-5-37-26(34)13-7-6-10-20-38-25-12-9-8-11-24(25)27(28(35)32-30(2,3)4)33(23-18-19-23)29(36)21-14-16-22(31)17-15-21;2*1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h6,8-9,11-12,14-17,19-22,29,33H,5,7,10,13,18,23-25H2,1-4H3,(H,37,40);3,5-6,8-9,11-14,16-19,26,30H,2,4,7,10,15,20-22H2,1H3,(H2,33,36);8-9,11-12,14-17,23,27H,5-7,10,13,18-20H2,1-4H3,(H,32,35);2*3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i29D;26D;23D;22D;21D2
• InChIKey: SROZRNCAHZUQSL-VEQDSCKRSA-N
• XLogP: 31.87
• TPSA: 402.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 65
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.17
LogP ≤ 5	31.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate?

The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate (CID 160917460) is 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate.

What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate?

The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C1(N(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)NC(C)(C)C)c2ccccc2OCCCCCC(=O)OCC)CC1.[2H]C1(N(C(=O)c2ccc(-c3ccccc3)cc2)C(C(N)=O)c2ccccc2OCCCCCC(=O)OCC)CC1.[2H]C1(N(C(=O)c2ccc(Br)cc2)C(C(=O)NC(C)(C)C)c2ccccc2OCCCCCC(=O)OCC)CC1.

What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate?

The InChIKey is SROZRNCAHZUQSL-VEQDSCKRSA-N. The full InChI is InChI=1S/C36H44N2O5.C32H36N2O5.C30H39BrN2O5.2C29H33NO4/c1-5-42-32(39)18-10-7-13-25-43-31-17-12-11-16-30(31)33(34(40)37-36(2,3)4)38(29-23-24-29)35(41)28-21-19-27(20-22-28)26-14-8-6-9-15-26;1-2-38-29(35)15-7-4-10-22-39-28-14-9-8-13-27(28)30(31(33)36)34(26-20-21-26)32(37)25-18-16-24(17-19-25)23-11-5-3-6-12-23;1-5-37-26(34)13-7-6-10-20-38-25-12-9-8-11-24(25)27(28(35)32-30(2,3)4)33(23-18-19-23)29(36)21-14-16-22(31)17-15-21;2*1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h6,8-9,11-12,14-17,19-22,29,33H,5,7,10,13,18,23-25H2,1-4H3,(H,37,40);3,5-6,8-9,11-14,16-19,26,30H,2,4,7,10,15,20-22H2,1H3,(H2,33,36);8-9,11-12,14-17,23,27H,5-7,10,13,18-20H2,1-4H3,(H,32,35);2*3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i29D;26D;23D;22D;21D2.

What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate?

6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate has a molecular weight of 2626.17 g/mol, XLogP of 31.87, 65 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-deuteriopropan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;ethyl 6-[2-[2-amino-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[1-[(4-bromobenzoyl)-(1-deuteriocyclopropyl)amino]-2-(tert-butylamino)-2-oxoethyl]phenoxy]hexanoate;ethyl 6-[2-[2-(tert-butylamino)-1-[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]-2-oxoethyl]phenoxy]hexanoate is sourced from PubChem (CID 160917460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).