3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C109H119F3N14O15 — CID 160928088

IUPAC3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC(F)=C(F)F)cc4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CCCCCC(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCc1noc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)n1
InChIInChI=1S/C39H44N4O5.C35H33F3N4O5.C35H42N6O5/c1-5-6-7-8-34(44)28-15-13-27(14-16-28)31-24-41-36(42-25-31)29-11-9-26(10-12-29)23-33(38(48)40-22-21-35(45)46)43-37(47)30-17-19-32(20-18-30)39(2,3)4;1-35(2,3)26-12-8-24(9-13-26)33(45)42-28(34(46)39-17-16-29(43)44)18-21-4-6-23(7-5-21)32-40-19-25(20-41-32)22-10-14-27(15-11-22)47-31(38)30(36)37;1-5-6-7-8-9-29-40-34(46-41-29)26-21-37-31(38-22-26)24-12-10-23(11-13-24)20-28(33(45)36-19-18-30(42)43)39-32(44)25-14-16-27(17-15-25)35(2,3)4/h9-20,24-25,33H,5-8,21-23H2,1-4H3,(H,40,48)(H,43,47)(H,45,46);4-15,19-20,28H,16-18H2,1-3H3,(H,39,46)(H,42,45)(H,43,44);10-17,21-22,28H,5-9,18-20H2,1-4H3,(H,36,45)(H,39,44)(H,42,43)/t33-;2*28-/m000/s1
InChIKeySSXDSKBUHXBZMR-SRGFSFMDSA-N
MW1922.23 g/mol
LogP18.80
Rot. Bonds42

About 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 160928088) has the molecular formula C109H119F3N14O15 and a molecular weight of 1922.23 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
PubChem CID160928088
Molecular FormulaC109H119F3N14O15
Molecular Weight1922.23 g/mol
Exact Mass1920.89
IUPAC Name3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC(F)=C(F)F)cc4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CCCCCC(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCc1noc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)n1
InChIInChI=1S/C39H44N4O5.C35H33F3N4O5.C35H42N6O5/c1-5-6-7-8-34(44)28-15-13-27(14-16-28)31-24-41-36(42-25-31)29-11-9-26(10-12-29)23-33(38(48)40-22-21-35(45)46)43-37(47)30-17-19-32(20-18-30)39(2,3)4;1-35(2,3)26-12-8-24(9-13-26)33(45)42-28(34(46)39-17-16-29(43)44)18-21-4-6-23(7-5-21)32-40-19-25(20-41-32)22-10-14-27(15-11-22)47-31(38)30(36)37;1-5-6-7-8-9-29-40-34(46-41-29)26-21-37-31(38-22-26)24-12-10-23(11-13-24)20-28(33(45)36-19-18-30(42)43)39-32(44)25-14-16-27(17-15-25)35(2,3)4/h9-20,24-25,33H,5-8,21-23H2,1-4H3,(H,40,48)(H,43,47)(H,45,46);4-15,19-20,28H,16-18H2,1-3H3,(H,39,46)(H,42,45)(H,43,44);10-17,21-22,28H,5-9,18-20H2,1-4H3,(H,36,45)(H,39,44)(H,42,43)/t33-;2*28-/m000/s1
InChIKeySSXDSKBUHXBZMR-SRGFSFMDSA-N
XLogP18.80
TPSA429.06 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001922.23
LogP ≤ 518.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[3-[4-[5-[3-(3-butoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoic acid
CID 123975225
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123505985
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123254139
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
CID 144758592
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123799873
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;1-tert-butyl-4-methylbenzene;ethane
CID 144758590
4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
CID 123469173
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxy-3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 160973140
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane;hexane
CID 144758624
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
CID 145099109
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
CID 123588032

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 160928088) is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC(F)=C(F)F)cc4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CCCCCC(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCc1noc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)n1.
What is the InChIKey of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is SSXDSKBUHXBZMR-SRGFSFMDSA-N. The full InChI is InChI=1S/C39H44N4O5.C35H33F3N4O5.C35H42N6O5/c1-5-6-7-8-34(44)28-15-13-27(14-16-28)31-24-41-36(42-25-31)29-11-9-26(10-12-29)23-33(38(48)40-22-21-35(45)46)43-37(47)30-17-19-32(20-18-30)39(2,3)4;1-35(2,3)26-12-8-24(9-13-26)33(45)42-28(34(46)39-17-16-29(43)44)18-21-4-6-23(7-5-21)32-40-19-25(20-41-32)22-10-14-27(15-11-22)47-31(38)30(36)37;1-5-6-7-8-9-29-40-34(46-41-29)26-21-37-31(38-22-26)24-12-10-23(11-13-24)20-28(33(45)36-19-18-30(42)43)39-32(44)25-14-16-27(17-15-25)35(2,3)4/h9-20,24-25,33H,5-8,21-23H2,1-4H3,(H,40,48)(H,43,47)(H,45,46);4-15,19-20,28H,16-18H2,1-3H3,(H,39,46)(H,42,45)(H,43,44);10-17,21-22,28H,5-9,18-20H2,1-4H3,(H,36,45)(H,39,44)(H,42,43)/t33-;2*28-/m000/s1.
What are the key properties of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 1922.23 g/mol, XLogP of 18.80, 42 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-hexanoylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-hexyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(1,2,2-trifluoroethenoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 160928088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).