(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane

C121H154N6O14S3 — CID 160610533

IUPAC(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane
SMILESC.C.C.CCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)c(C)c2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)c(C)c2)cc1
InChIInChI=1S/C41H50N2O5S.C40H48N2O5S.C37H44N2O4S.3CH4/c1-7-8-9-10-11-22-48-34-18-16-30(17-19-34)33-23-27(2)38(42-26-33)31-14-12-29(13-15-31)24-32(39(45)43-28(3)40(46)47)25-35(44)36-20-21-37(49-36)41(4,5)6;1-6-7-8-9-10-23-47-33-18-15-29(16-19-33)31-17-20-34(41-26-31)30-13-11-28(12-14-30)24-32(38(44)42-27(2)39(45)46)25-35(43)36-21-22-37(48-36)40(3,4)5;1-6-7-8-9-10-21-43-30-17-15-27(16-18-30)29-22-25(2)34(38-24-29)28-13-11-26(12-14-28)23-31(36(41)42)39-35(40)32-19-20-33(44-32)37(3,4)5;;;/h12-21,23,26,28,32H,7-11,22,24-25H2,1-6H3,(H,43,45)(H,46,47);11-22,26-27,32H,6-10,23-25H2,1-5H3,(H,42,44)(H,45,46);11-20,22,24,31H,6-10,21,23H2,1-5H3,(H,39,40)(H,41,42);3*1H4/t28-,32-;27-,32?;31-;;;/m110.../s1
InChIKeyRFLNPIIIYIDJPY-ZZGSMJHFSA-N
MW2012.79 g/mol
LogP29.36
Rot. Bonds48

About (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane

(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane (PubChem CID 160610533) has the molecular formula C121H154N6O14S3 and a molecular weight of 2012.79 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane
PubChem CID160610533
Molecular FormulaC121H154N6O14S3
Molecular Weight2012.79 g/mol
Exact Mass2011.07
IUPAC Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane
SMILESC.C.C.CCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)c(C)c2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)c(C)c2)cc1
InChIInChI=1S/C41H50N2O5S.C40H48N2O5S.C37H44N2O4S.3CH4/c1-7-8-9-10-11-22-48-34-18-16-30(17-19-34)33-23-27(2)38(42-26-33)31-14-12-29(13-15-31)24-32(39(45)43-28(3)40(46)47)25-35(44)36-20-21-37(49-36)41(4,5)6;1-6-7-8-9-10-23-47-33-18-15-29(16-19-33)31-17-20-34(41-26-31)30-13-11-28(12-14-30)24-32(38(44)42-27(2)39(45)46)25-35(43)36-21-22-37(48-36)40(3,4)5;1-6-7-8-9-10-21-43-30-17-15-27(16-18-30)29-22-25(2)34(38-24-29)28-13-11-26(12-14-28)23-31(36(41)42)39-35(40)32-19-20-33(44-32)37(3,4)5;;;/h12-21,23,26,28,32H,7-11,22,24-25H2,1-6H3,(H,43,45)(H,46,47);11-22,26-27,32H,6-10,23-25H2,1-5H3,(H,42,44)(H,45,46);11-20,22,24,31H,6-10,21,23H2,1-5H3,(H,39,40)(H,41,42);3*1H4/t28-,32-;27-,32?;31-;;;/m110.../s1
InChIKeyRFLNPIIIYIDJPY-ZZGSMJHFSA-N
XLogP29.36
TPSA299.70 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002012.79
LogP ≤ 529.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane with MolForge

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Related Compounds

methyl 7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylate;(1S)-1-pyridin-2-ylethanamine;N-[(1S)-1-pyridin-2-ylethyl]-7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxamide;7-[4-(trifluoromethyl)phenoxy]-1-benzothiophene-2-carboxylic acid
CID 158765163
1-Tert-butyl-4-methylbenzene;1,3-difluoro-5-methylbenzene;1-ethenyl-4-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-fluoro-4-methyl-2-phenylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene;(3-methylphenyl)methanol;(4-methylphenyl)methanol;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperazine;5-methyl-2-phenylpyridine;2-(4-methylphenyl)thieno[3,2-c]pyridine;bis(1-methyl-4-propan-2-ylbenzene);(5-methylthiophen-2-yl)-morpholin-4-ylmethanone;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,3-xylene;1,4-xylene
CID 159584034
2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methylphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-thiophen-2-ylacetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 160258529
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 160274578
(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 161856922
(2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
CID 18457628
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-[[7-(4-Tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
CID 68972957
Ac(1)-2Thi-D-Bip-Phe(pyrid-2-yl)(pyrid-2-yl)-Tyr(1)-OH
CID 71141296
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrazin-2-yl]phenyl]propanoic acid
CID 89633864
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoic acid
CID 89633866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane?
The IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane (CID 160610533) is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane.
What is the SMILES notation for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane?
The canonical SMILES for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane is C.C.C.CCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)c(C)c2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)c(C)c2)cc1.
What is the InChIKey of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane?
The InChIKey is RFLNPIIIYIDJPY-ZZGSMJHFSA-N. The full InChI is InChI=1S/C41H50N2O5S.C40H48N2O5S.C37H44N2O4S.3CH4/c1-7-8-9-10-11-22-48-34-18-16-30(17-19-34)33-23-27(2)38(42-26-33)31-14-12-29(13-15-31)24-32(39(45)43-28(3)40(46)47)25-35(44)36-20-21-37(49-36)41(4,5)6;1-6-7-8-9-10-23-47-33-18-15-29(16-19-33)31-17-20-34(41-26-31)30-13-11-28(12-14-30)24-32(38(44)42-27(2)39(45)46)25-35(43)36-21-22-37(48-36)40(3,4)5;1-6-7-8-9-10-21-43-30-17-15-27(16-18-30)29-22-25(2)34(38-24-29)28-13-11-26(12-14-28)23-31(36(41)42)39-35(40)32-19-20-33(44-32)37(3,4)5;;;/h12-21,23,26,28,32H,7-11,22,24-25H2,1-6H3,(H,43,45)(H,46,47);11-22,26-27,32H,6-10,23-25H2,1-5H3,(H,42,44)(H,45,46);11-20,22,24,31H,6-10,21,23H2,1-5H3,(H,39,40)(H,41,42);3*1H4/t28-,32-;27-,32?;31-;;;/m110.../s1.
What are the key properties of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane?
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane has a molecular weight of 2012.79 g/mol, XLogP of 29.36, 48 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-3-methyl-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;methane is sourced from PubChem (CID 160610533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).