(3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid

C164H190N12O23S — CID 159466248

About (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 159466248) has the molecular formula C164H190N12O23S and a molecular weight of 2729.45 g/mol. Its IUPAC name is (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 159466248
• Molecular Formula: C164H190N12O23S
• Molecular Weight: 2729.45 g/mol
• Exact Mass: 2727.38
• IUPAC Name: (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(C)C)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OCC)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C42H49N3O6.C41H47N3O6.C41H49N3O5S.C40H45N3O6/c1-4-5-6-7-8-23-50-37-17-13-31(14-18-37)36-26-43-40(44-27-36)33-11-9-30(10-12-33)24-35(41(47)45-22-21-34(28-45)42(48)49)25-39(46)32-15-19-38(20-16-32)51-29(2)3;1-3-5-6-7-8-23-50-37-17-13-30(14-18-37)35-26-42-39(43-27-35)32-11-9-29(10-12-32)24-34(40(46)44-22-21-33(28-44)41(47)48)25-38(45)31-15-19-36(20-16-31)49-4-2;1-4-5-6-7-8-21-49-35-15-13-30(14-16-35)34-25-42-39(43-26-34)31-11-9-29(10-12-31)23-33(40(46)44-20-19-32(27-44)41(47)48)24-37(45)38-18-17-36(50-38)22-28(2)3;1-3-4-5-6-7-22-49-36-18-12-29(13-19-36)34-25-41-38(42-26-34)31-10-8-28(9-11-31)23-33(39(45)43-21-20-32(27-43)40(46)47)24-37(44)30-14-16-35(48-2)17-15-30/h9-20,26-27,29,34-35H,4-8,21-25,28H2,1-3H3,(H,48,49);9-20,26-27,33-34H,3-8,21-25,28H2,1-2H3,(H,47,48);9-18,25-26,28,32-33H,4-8,19-24,27H2,1-3H3,(H,47,48);8-19,25-26,32-33H,3-7,20-24,27H2,1-2H3,(H,46,47)/t34-,35+;33-,34+;2*32-,33+/m0000/s1
• InChIKey: LVFJWIWRXBHICM-JGBOPVHOSA-N
• XLogP: 32.55
• TPSA: 466.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 71
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2729.45
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 159466248) is (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(C)C)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OCC)cc4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LVFJWIWRXBHICM-JGBOPVHOSA-N. The full InChI is InChI=1S/C42H49N3O6.C41H47N3O6.C41H49N3O5S.C40H45N3O6/c1-4-5-6-7-8-23-50-37-17-13-31(14-18-37)36-26-43-40(44-27-36)33-11-9-30(10-12-33)24-35(41(47)45-22-21-34(28-45)42(48)49)25-39(46)32-15-19-38(20-16-32)51-29(2)3;1-3-5-6-7-8-23-50-37-17-13-30(14-18-37)35-26-42-39(43-27-35)32-11-9-29(10-12-32)24-34(40(46)44-22-21-33(28-44)41(47)48)25-38(45)31-15-19-36(20-16-31)49-4-2;1-4-5-6-7-8-21-49-35-15-13-30(14-16-35)34-25-42-39(43-26-34)31-11-9-29(10-12-31)23-33(40(46)44-20-19-32(27-44)41(47)48)24-37(45)38-18-17-36(50-38)22-28(2)3;1-3-4-5-6-7-22-49-36-18-12-29(13-19-36)34-25-41-38(42-26-34)31-10-8-28(9-11-31)23-33(39(45)43-21-20-32(27-43)40(46)47)24-37(44)30-14-16-35(48-2)17-15-30/h9-20,26-27,29,34-35H,4-8,21-25,28H2,1-3H3,(H,48,49);9-20,26-27,33-34H,3-8,21-25,28H2,1-2H3,(H,47,48);9-18,25-26,28,32-33H,4-8,19-24,27H2,1-3H3,(H,47,48);8-19,25-26,32-33H,3-7,20-24,27H2,1-2H3,(H,46,47)/t34-,35+;33-,34+;2*32-,33+/m0000/s1.

What are the key properties of (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2729.45 g/mol, XLogP of 32.55, 71 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[5-(2-methylpropyl)thiophen-2-yl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159466248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).