6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C91H97N5O12S2 — CID 158092446

IUPAC6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/2C31H32N2O4S.C29H33NO4/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i23D;22D;21D
InChIKeyFOGSMNVYVJOSKO-ZJFUFPMWSA-N
MW1519.95 g/mol
LogP19.87
Rot. Bonds40

About 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158092446) has the molecular formula C91H97N5O12S2 and a molecular weight of 1519.95 g/mol. Its IUPAC name is 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID158092446
Molecular FormulaC91H97N5O12S2
Molecular Weight1519.95 g/mol
Exact Mass1518.68
IUPAC Name6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/2C31H32N2O4S.C29H33NO4/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i23D;22D;21D
InChIKeyFOGSMNVYVJOSKO-ZJFUFPMWSA-N
XLogP19.87
TPSA226.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.95
LogP ≤ 519.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

3-[[4-[[5-(1,1-Difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-2-pyridinyl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 124034952
tert-butyl 3-[7-(4-fluoro-2-phenylmethoxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 177991296
2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid
CID 90941552
tert-butyl (3R)-4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate
CID 57664625
2-[[5-[4-[(4-Heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
CID 58655704
2-[[5-[4-[(4-Heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 58655808
2-{3-(5-{[(4-methoxybenzyl)oxy]methyl}pyridin-3-yl)-1-[(5-pyridin-2-yl-2-thienyl)carbonyl]-4,5-dihydro-1H-pyrazol-5-yl}phenol
CID 59463396
Ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67186787
4-[2-[4-(4-carboxyphenyl)-6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-2-pyridinyl]-6-[4-[(E)-2-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)ethenyl]-2-pyridinyl]-4-pyridinyl]benzoic acid
CID 68397471
Tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate
CID 68983154
5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
CID 70811051
6-[2-[[(4-Pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
CID 86280883

Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158092446) is 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is FOGSMNVYVJOSKO-ZJFUFPMWSA-N. The full InChI is InChI=1S/2C31H32N2O4S.C29H33NO4/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29;34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i23D;22D;21D.
What are the key properties of 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 1519.95 g/mol, XLogP of 19.87, 40 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158092446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).