2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

C168H200N16O22S5 — CID 159187196

IUPAC2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4cccs4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(OC)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/C45H52N4O6S.C42H48N4O6S2.C41H50N4O5S.C40H50N4O5S/c1-6-7-8-9-13-26-55-35-22-20-31(21-23-35)34-28-46-41(47-29-34)33-18-16-30(17-19-33)27-36(48-43(51)37-24-25-38(56-37)45(2,3)4)42(50)49-39(44(52)53)40(54-5)32-14-11-10-12-15-32;1-5-6-7-8-9-22-52-31-18-16-28(17-19-31)30-25-43-38(44-26-30)29-14-12-27(13-15-29)24-32(45-40(49)34-20-21-35(54-34)42(2,3)4)39(48)46-36(41(50)51)37(47)33-11-10-23-53-33;1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6/h10-12,14-25,28-29,36,39-40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);10-21,23,25-26,32,36-37,47H,5-9,22,24H2,1-4H3,(H,45,49)(H,46,48)(H,50,51);13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48)/t36-,39?,40?;32-,36?,37?;33-,34?;32-,35+/m0000/s1
InChIKeyKNQCLNDEHFVDDM-UBNRFXRGSA-N
MW2955.87 g/mol
LogP33.45
Rot. Bonds69

About 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 159187196) has the molecular formula C168H200N16O22S5 and a molecular weight of 2955.87 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
PubChem CID159187196
Molecular FormulaC168H200N16O22S5
Molecular Weight2955.87 g/mol
Exact Mass2953.36
IUPAC Name2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4cccs4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(OC)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/C45H52N4O6S.C42H48N4O6S2.C41H50N4O5S.C40H50N4O5S/c1-6-7-8-9-13-26-55-35-22-20-31(21-23-35)34-28-46-41(47-29-34)33-18-16-30(17-19-33)27-36(48-43(51)37-24-25-38(56-37)45(2,3)4)42(50)49-39(44(52)53)40(54-5)32-14-11-10-12-15-32;1-5-6-7-8-9-22-52-31-18-16-28(17-19-31)30-25-43-38(44-26-30)29-14-12-27(13-15-29)24-32(45-40(49)34-20-21-35(54-34)42(2,3)4)39(48)46-36(41(50)51)37(47)33-11-10-23-53-33;1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6/h10-12,14-25,28-29,36,39-40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);10-21,23,25-26,32,36-37,47H,5-9,22,24H2,1-4H3,(H,45,49)(H,46,48)(H,50,51);13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48)/t36-,39?,40?;32-,36?,37?;33-,34?;32-,35+/m0000/s1
InChIKeyKNQCLNDEHFVDDM-UBNRFXRGSA-N
XLogP33.45
TPSA542.71 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds69
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002955.87
LogP ≤ 533.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 117748878
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748899
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 117749114
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749241
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 117749255
2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 117807050
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 123189217
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123308279
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123328457
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 123865087
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 123943188
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 132025455

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (CID 159187196) is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4cccs4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(OC)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C(C)C)cc3)nc2)cc1.
What is the InChIKey of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is KNQCLNDEHFVDDM-UBNRFXRGSA-N. The full InChI is InChI=1S/C45H52N4O6S.C42H48N4O6S2.C41H50N4O5S.C40H50N4O5S/c1-6-7-8-9-13-26-55-35-22-20-31(21-23-35)34-28-46-41(47-29-34)33-18-16-30(17-19-33)27-36(48-43(51)37-24-25-38(56-37)45(2,3)4)42(50)49-39(44(52)53)40(54-5)32-14-11-10-12-15-32;1-5-6-7-8-9-22-52-31-18-16-28(17-19-31)30-25-43-38(44-26-30)29-14-12-27(13-15-29)24-32(45-40(49)34-20-21-35(54-34)42(2,3)4)39(48)46-36(41(50)51)37(47)33-11-10-23-53-33;1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6/h10-12,14-25,28-29,36,39-40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);10-21,23,25-26,32,36-37,47H,5-9,22,24H2,1-4H3,(H,45,49)(H,46,48)(H,50,51);13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48)/t36-,39?,40?;32-,36?,37?;33-,34?;32-,35+/m0000/s1.
What are the key properties of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 2955.87 g/mol, XLogP of 33.45, 69 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-thiophen-2-ylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 159187196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).