(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane

C151H177F3N8O16 — CID 159664981

IUPAC(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
SMILESC.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C(F)(F)F)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C)cc1.CCCCCCCOc1ccc2cc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ncc2c1.CCCCCCCOc1ccc2nc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ccc2c1
InChIInChI=1S/C39H43F3N2O4.C39H46N2O4.2C36H42N2O4.CH4/c1-5-6-7-8-9-22-48-31-20-16-27(17-21-31)32-25-43-34(24-33(32)39(40,41)42)28-12-10-26(11-13-28)23-35(37(46)47)44-36(45)29-14-18-30(19-15-29)38(2,3)4;1-6-7-8-9-10-23-45-33-21-17-29(18-22-33)34-26-40-35(24-27(34)2)30-13-11-28(12-14-30)25-36(38(43)44)41-37(42)31-15-19-32(20-16-31)39(3,4)5;1-5-6-7-8-9-22-42-30-19-21-32-28(24-30)16-20-31(37-32)26-12-10-25(11-13-26)23-33(35(40)41)38-34(39)27-14-17-29(18-15-27)36(2,3)4;1-5-6-7-8-9-20-42-31-19-16-28-23-32(37-24-29(28)22-31)26-12-10-25(11-13-26)21-33(35(40)41)38-34(39)27-14-17-30(18-15-27)36(2,3)4;/h10-21,24-25,35H,5-9,22-23H2,1-4H3,(H,44,45)(H,46,47);11-22,24,26,36H,6-10,23,25H2,1-5H3,(H,41,42)(H,43,44);10-21,24,33H,5-9,22-23H2,1-4H3,(H,38,39)(H,40,41);10-19,22-24,33H,5-9,20-21H2,1-4H3,(H,38,39)(H,40,41);1H4/t35-;36-;2*33-;/m0000./s1
InChIKeyMTHDQKNMDUNGGS-RFJUDUISSA-N
MW2417.11 g/mol
LogP34.89
Rot. Bonds54

About (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane (PubChem CID 159664981) has the molecular formula C151H177F3N8O16 and a molecular weight of 2417.11 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
PubChem CID159664981
Molecular FormulaC151H177F3N8O16
Molecular Weight2417.11 g/mol
Exact Mass2415.32
IUPAC Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
SMILESC.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C(F)(F)F)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C)cc1.CCCCCCCOc1ccc2cc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ncc2c1.CCCCCCCOc1ccc2nc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ccc2c1
InChIInChI=1S/C39H43F3N2O4.C39H46N2O4.2C36H42N2O4.CH4/c1-5-6-7-8-9-22-48-31-20-16-27(17-21-31)32-25-43-34(24-33(32)39(40,41)42)28-12-10-26(11-13-28)23-35(37(46)47)44-36(45)29-14-18-30(19-15-29)38(2,3)4;1-6-7-8-9-10-23-45-33-21-17-29(18-22-33)34-26-40-35(24-27(34)2)30-13-11-28(12-14-30)25-36(38(43)44)41-37(42)31-15-19-32(20-16-31)39(3,4)5;1-5-6-7-8-9-22-42-30-19-21-32-28(24-30)16-20-31(37-32)26-12-10-25(11-13-26)23-33(35(40)41)38-34(39)27-14-17-29(18-15-27)36(2,3)4;1-5-6-7-8-9-20-42-31-19-16-28-23-32(37-24-29(28)22-31)26-12-10-25(11-13-26)21-33(35(40)41)38-34(39)27-14-17-30(18-15-27)36(2,3)4;/h10-21,24-25,35H,5-9,22-23H2,1-4H3,(H,44,45)(H,46,47);11-22,24,26,36H,6-10,23,25H2,1-5H3,(H,41,42)(H,43,44);10-21,24,33H,5-9,22-23H2,1-4H3,(H,38,39)(H,40,41);10-19,22-24,33H,5-9,20-21H2,1-4H3,(H,38,39)(H,40,41);1H4/t35-;36-;2*33-;/m0000./s1
InChIKeyMTHDQKNMDUNGGS-RFJUDUISSA-N
XLogP34.89
TPSA354.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds54
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002417.11
LogP ≤ 534.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane with MolForge

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Related Compounds

(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
CID 44291829
[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273501
[(3R)-3-(hydroxymethyl)piperazin-1-yl](6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273720
[(2R)-2-(hydroxymethyl)piperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273696
[6-[5-(difluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone
CID 118273809
[6-[5-(difluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone
CID 118274039
US11116760, Example 6
CID 146565534
US11116760, Example 9
CID 146567033
US11116760, Example 215
CID 146614420
US11116760, Example 306
CID 146615250
(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588639
US11116760, Example 8
CID 178184972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane?
The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane (CID 159664981) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane.
What is the SMILES notation for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane?
The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane is C.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C(F)(F)F)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)cc2C)cc1.CCCCCCCOc1ccc2cc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ncc2c1.CCCCCCCOc1ccc2nc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)ccc2c1.
What is the InChIKey of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane?
The InChIKey is MTHDQKNMDUNGGS-RFJUDUISSA-N. The full InChI is InChI=1S/C39H43F3N2O4.C39H46N2O4.2C36H42N2O4.CH4/c1-5-6-7-8-9-22-48-31-20-16-27(17-21-31)32-25-43-34(24-33(32)39(40,41)42)28-12-10-26(11-13-28)23-35(37(46)47)44-36(45)29-14-18-30(19-15-29)38(2,3)4;1-6-7-8-9-10-23-45-33-21-17-29(18-22-33)34-26-40-35(24-27(34)2)30-13-11-28(12-14-30)25-36(38(43)44)41-37(42)31-15-19-32(20-16-31)39(3,4)5;1-5-6-7-8-9-22-42-30-19-21-32-28(24-30)16-20-31(37-32)26-12-10-25(11-13-26)23-33(35(40)41)38-34(39)27-14-17-29(18-15-27)36(2,3)4;1-5-6-7-8-9-20-42-31-19-16-28-23-32(37-24-29(28)22-31)26-12-10-25(11-13-26)21-33(35(40)41)38-34(39)27-14-17-30(18-15-27)36(2,3)4;/h10-21,24-25,35H,5-9,22-23H2,1-4H3,(H,44,45)(H,46,47);11-22,24,26,36H,6-10,23,25H2,1-5H3,(H,41,42)(H,43,44);10-21,24,33H,5-9,22-23H2,1-4H3,(H,38,39)(H,40,41);10-19,22-24,33H,5-9,20-21H2,1-4H3,(H,38,39)(H,40,41);1H4/t35-;36-;2*33-;/m0000./s1.
What are the key properties of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane?
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane has a molecular weight of 2417.11 g/mol, XLogP of 34.89, 54 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane is sourced from PubChem (CID 159664981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).