(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

C181H205N17O21S — CID 157495761

About (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 157495761) has the molecular formula C181H205N17O21S and a molecular weight of 2986.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
• PubChem CID: 157495761
• Molecular Formula: C181H205N17O21S
• Molecular Weight: 2986.80 g/mol
• Exact Mass: 2984.52
• IUPAC Name: (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4ccc(OC)cc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4cscn4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4cccnc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](Cc4cccnc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C47H53N3O6.2C45H51N5O5.C44H50N4O5S/c1-6-7-8-9-10-27-56-41-25-17-33(18-26-41)38-30-48-44(49-31-38)36-13-11-32(12-14-36)28-37(29-42(51)34-15-21-39(22-16-34)47(2,3)4)45(52)50-43(46(53)54)35-19-23-40(55-5)24-20-35;2*1-5-6-7-8-9-25-55-38-22-18-33(19-23-38)36-29-47-41(48-30-36)34-14-12-31(13-15-34)26-39(49-42(51)35-16-20-37(21-17-35)45(2,3)4)43(52)50-40(44(53)54)27-32-11-10-24-46-28-32;1-5-6-7-8-9-22-53-38-20-16-31(17-21-38)35-26-45-41(46-27-35)33-12-10-30(11-13-33)23-34(24-40(49)32-14-18-36(19-15-32)44(2,3)4)42(50)48-39(43(51)52)25-37-28-54-29-47-37/h11-26,30-31,37,43H,6-10,27-29H2,1-5H3,(H,50,52)(H,53,54);2*10-24,28-30,39-40H,5-9,25-27H2,1-4H3,(H,49,51)(H,50,52)(H,53,54);10-21,26-29,34,39H,5-9,22-25H2,1-4H3,(H,48,50)(H,51,52)/t;39-,40?;39-,40-;/m.00./s1
• InChIKey: BXUXWVZCJZCVTJ-DNZPAZKUSA-N
• XLogP: 35.01
• TPSA: 545.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 74
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2986.80
LogP ≤ 5	35.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (CID 157495761) is (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4ccc(OC)cc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4cscn4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4cccnc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](Cc4cccnc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The InChIKey is BXUXWVZCJZCVTJ-DNZPAZKUSA-N. The full InChI is InChI=1S/C47H53N3O6.2C45H51N5O5.C44H50N4O5S/c1-6-7-8-9-10-27-56-41-25-17-33(18-26-41)38-30-48-44(49-31-38)36-13-11-32(12-14-36)28-37(29-42(51)34-15-21-39(22-16-34)47(2,3)4)45(52)50-43(46(53)54)35-19-23-40(55-5)24-20-35;2*1-5-6-7-8-9-25-55-38-22-18-33(19-23-38)36-29-47-41(48-30-36)34-14-12-31(13-15-34)26-39(49-42(51)35-16-20-37(21-17-35)45(2,3)4)43(52)50-40(44(53)54)27-32-11-10-24-46-28-32;1-5-6-7-8-9-22-53-38-20-16-31(17-21-38)35-26-45-41(46-27-35)33-12-10-30(11-13-33)23-34(24-40(49)32-14-18-36(19-15-32)44(2,3)4)42(50)48-39(43(51)52)25-37-28-54-29-47-37/h11-26,30-31,37,43H,6-10,27-29H2,1-5H3,(H,50,52)(H,53,54);2*10-24,28-30,39-40H,5-9,25-27H2,1-4H3,(H,49,51)(H,50,52)(H,53,54);10-21,26-29,34,39H,5-9,22-25H2,1-4H3,(H,48,50)(H,51,52)/t;39-,40?;39-,40-;/m.00./s1.

What are the key properties of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 2986.80 g/mol, XLogP of 35.01, 74 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(4-methoxyphenyl)acetic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 157495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).