(2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid

C135H158N12O16 — CID 157234191

About (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid

(2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 157234191) has the molecular formula C135H158N12O16 and a molecular weight of 2204.82 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid
• PubChem CID: 157234191
• Molecular Formula: C135H158N12O16
• Molecular Weight: 2204.82 g/mol
• Exact Mass: 2203.19
• IUPAC Name: (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCC[C@@H](C(=O)O)[C@H]4C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4c[nH]c5ncccc45)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C48H53N5O5.C45H55N3O5.C42H50N4O6/c1-5-6-7-8-9-25-58-40-22-18-33(19-23-40)38-30-50-44(51-31-38)35-14-12-32(13-15-35)26-36(28-43(54)34-16-20-39(21-17-34)48(2,3)4)46(55)53-42(47(56)57)27-37-29-52-45-41(37)11-10-24-49-45;1-6-7-8-9-10-26-53-39-23-19-33(20-24-39)37-29-46-42(47-30-37)35-15-13-32(14-16-35)27-36(43(50)48-25-11-12-40(31(48)2)44(51)52)28-41(49)34-17-21-38(22-18-34)45(3,4)5;1-5-6-7-8-9-22-52-35-20-16-29(17-21-35)32-25-43-38(44-26-32)30-12-10-28(11-13-30)23-36(40(49)46-27-34(47)24-37(46)41(50)51)45-39(48)31-14-18-33(19-15-31)42(2,3)4/h10-24,29-31,36,42H,5-9,25-28H2,1-4H3,(H,49,52)(H,53,55)(H,56,57);13-24,29-31,36,40H,6-12,25-28H2,1-5H3,(H,51,52);10-21,25-26,34,36-37,47H,5-9,22-24,27H2,1-4H3,(H,45,48)(H,50,51)/t36-,42?;31-,36-,40-;34-,36+,37-/m111/s1
• InChIKey: AULGYYULJLWQBQ-OSIMXCQHSA-N
• XLogP: 26.02
• TPSA: 398.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.82
LogP ≤ 5	26.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid (CID 157234191) is (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCC[C@@H](C(=O)O)[C@H]4C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4c[nH]c5ncccc45)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid?

The InChIKey is AULGYYULJLWQBQ-OSIMXCQHSA-N. The full InChI is InChI=1S/C48H53N5O5.C45H55N3O5.C42H50N4O6/c1-5-6-7-8-9-25-58-40-22-18-33(19-23-40)38-30-50-44(51-31-38)35-14-12-32(13-15-35)26-36(28-43(54)34-16-20-39(21-17-34)48(2,3)4)46(55)53-42(47(56)57)27-37-29-52-45-41(37)11-10-24-49-45;1-6-7-8-9-10-26-53-39-23-19-33(20-24-39)37-29-46-42(47-30-37)35-15-13-32(14-16-35)27-36(43(50)48-25-11-12-40(31(48)2)44(51)52)28-41(49)34-17-21-38(22-18-34)45(3,4)5;1-5-6-7-8-9-22-52-35-20-16-29(17-21-35)32-25-43-38(44-26-32)30-12-10-28(11-13-30)23-36(40(49)46-27-34(47)24-37(46)41(50)51)45-39(48)31-14-18-33(19-15-31)42(2,3)4/h10-24,29-31,36,42H,5-9,25-28H2,1-4H3,(H,49,52)(H,53,55)(H,56,57);13-24,29-31,36,40H,6-12,25-28H2,1-5H3,(H,51,52);10-21,25-26,34,36-37,47H,5-9,22-24,27H2,1-4H3,(H,45,48)(H,50,51)/t36-,42?;31-,36-,40-;34-,36+,37-/m111/s1.

What are the key properties of (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid?

(2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 2204.82 g/mol, XLogP of 26.02, 50 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 157234191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).