N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

C144H166BrN7O20S — CID 158733228

IUPACN-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C32H33NO4S.C30H35NO4.2C29H34N2O4.C24H30BrNO4/c34-23-30(35)12-5-2-8-19-37-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-38-24-29;1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33;1-3-22(2)31(29(34)24-16-14-23(15-17-24)25-11-9-18-30-20-25)21-26-10-6-7-12-27(26)35-19-8-4-5-13-28(32)33;1-3-22(2)31(29(34)25-14-12-23(13-15-25)24-16-18-30-19-17-24)21-26-9-6-7-10-27(26)35-20-8-4-5-11-28(32)33;1-3-18(2)26(24(29)19-12-14-21(25)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(27)28/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2;4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33);6-7,9-12,14-18,20,22H,3-5,8,13,19,21H2,1-2H3,(H,32,33);6-7,9-10,12-19,22H,3-5,8,11,20-21H2,1-2H3,(H,32,33);6-7,9-10,12-15,18H,3-5,8,11,16-17H2,1-2H3,(H,27,28)/i2*22D;2*21D;17D
InChIKeyILIXJPPVLCJQIU-ARUGMXRCSA-N
MW2431.94 g/mol
LogP31.92
Rot. Bonds65

About N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 158733228) has the molecular formula C144H166BrN7O20S and a molecular weight of 2431.94 g/mol. Its IUPAC name is N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound NameN-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID158733228
Molecular FormulaC144H166BrN7O20S
Molecular Weight2431.94 g/mol
Exact Mass2429.14
IUPAC NameN-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C32H33NO4S.C30H35NO4.2C29H34N2O4.C24H30BrNO4/c34-23-30(35)12-5-2-8-19-37-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-38-24-29;1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33;1-3-22(2)31(29(34)24-16-14-23(15-17-24)25-11-9-18-30-20-25)21-26-10-6-7-12-27(26)35-19-8-4-5-13-28(32)33;1-3-22(2)31(29(34)25-14-12-23(13-15-25)24-16-18-30-19-17-24)21-26-9-6-7-10-27(26)35-20-8-4-5-11-28(32)33;1-3-18(2)26(24(29)19-12-14-21(25)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(27)28/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2;4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33);6-7,9-12,14-18,20,22H,3-5,8,13,19,21H2,1-2H3,(H,32,33);6-7,9-10,12-19,22H,3-5,8,11,20-21H2,1-2H3,(H,32,33);6-7,9-10,12-15,18H,3-5,8,11,16-17H2,1-2H3,(H,27,28)/i2*22D;2*21D;17D
InChIKeyILIXJPPVLCJQIU-ARUGMXRCSA-N
XLogP31.92
TPSA359.98 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds65
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.94
LogP ≤ 531.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-2-ylbenzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 159786965
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
N-benzyl-N-[deuterio-[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 121270438
N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
CID 157202407
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
CID 145060870
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70696708
6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270730
6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 130304089
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 140890704

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 158733228) is N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccsc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C(C)CC.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(Br)cc1)C(C)CC.
What is the InChIKey of N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is ILIXJPPVLCJQIU-ARUGMXRCSA-N. The full InChI is InChI=1S/C32H33NO4S.C30H35NO4.2C29H34N2O4.C24H30BrNO4/c34-23-30(35)12-5-2-8-19-37-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-38-24-29;1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33;1-3-22(2)31(29(34)24-16-14-23(15-17-24)25-11-9-18-30-20-25)21-26-10-6-7-12-27(26)35-19-8-4-5-13-28(32)33;1-3-22(2)31(29(34)25-14-12-23(13-15-25)24-16-18-30-19-17-24)21-26-9-6-7-10-27(26)35-20-8-4-5-11-28(32)33;1-3-18(2)26(24(29)19-12-14-21(25)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(27)28/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2;4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33);6-7,9-12,14-18,20,22H,3-5,8,13,19,21H2,1-2H3,(H,32,33);6-7,9-10,12-19,22H,3-5,8,11,20-21H2,1-2H3,(H,32,33);6-7,9-10,12-15,18H,3-5,8,11,16-17H2,1-2H3,(H,27,28)/i2*22D;2*21D;17D.
What are the key properties of N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 2431.94 g/mol, XLogP of 31.92, 65 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158733228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).