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

C157H186N16O20 — CID 160973140

About 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

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 (PubChem CID 160973140) has the molecular formula C157H186N16O20 and a molecular weight of 2617.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160973140
• Molecular Formula: C157H186N16O20
• Molecular Weight: 2617.31 g/mol
• Exact Mass: 2615.40
• IUPAC Name: 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
• SMILES: CCCC(C)CCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCC(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1c(C)cc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1C.CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C42H52N4O5.C40H48N4O5.C39H46N4O5.C36H40N4O5/c1-7-8-9-10-11-22-51-38-28(2)23-33(24-29(38)3)34-26-44-39(45-27-34)31-14-12-30(13-15-31)25-36(41(50)43-21-20-37(47)48)46-40(49)32-16-18-35(19-17-32)42(4,5)6;1-6-7-27(2)21-23-49-34-18-14-29(15-19-34)32-25-42-37(43-26-32)30-10-8-28(9-11-30)24-35(39(48)41-22-20-36(45)46)44-38(47)31-12-16-33(17-13-31)40(3,4)5;1-6-7-26(2)25-48-33-18-14-28(15-19-33)31-23-41-36(42-24-31)29-10-8-27(9-11-29)22-34(38(47)40-21-20-35(44)45)43-37(46)30-12-16-32(17-13-30)39(3,4)5;1-5-20-45-30-16-12-25(13-17-30)28-22-38-33(39-23-28)26-8-6-24(7-9-26)21-31(35(44)37-19-18-32(41)42)40-34(43)27-10-14-29(15-11-27)36(2,3)4/h12-19,23-24,26-27,36H,7-11,20-22,25H2,1-6H3,(H,43,50)(H,46,49)(H,47,48);8-19,25-27,35H,6-7,20-24H2,1-5H3,(H,41,48)(H,44,47)(H,45,46);8-19,23-24,26,34H,6-7,20-22,25H2,1-5H3,(H,40,47)(H,43,46)(H,44,45);6-17,22-23,31H,5,18-21H2,1-4H3,(H,37,44)(H,40,43)(H,41,42)/t36-;27?,35-;26?,34-;31-/m0000/s1
• InChIKey: SYNDOQOSBZLVTI-JXJZIYOVSA-N
• XLogP: 27.94
• TPSA: 522.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 61
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.31
LogP ≤ 5	27.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC(C)CCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCC(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1c(C)cc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1C.CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.

What is the InChIKey of 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?

The InChIKey is SYNDOQOSBZLVTI-JXJZIYOVSA-N. The full InChI is InChI=1S/C42H52N4O5.C40H48N4O5.C39H46N4O5.C36H40N4O5/c1-7-8-9-10-11-22-51-38-28(2)23-33(24-29(38)3)34-26-44-39(45-27-34)31-14-12-30(13-15-31)25-36(41(50)43-21-20-37(47)48)46-40(49)32-16-18-35(19-17-32)42(4,5)6;1-6-7-27(2)21-23-49-34-18-14-29(15-19-34)32-25-42-37(43-26-32)30-10-8-28(9-11-30)24-35(39(48)41-22-20-36(45)46)44-38(47)31-12-16-33(17-13-31)40(3,4)5;1-6-7-26(2)25-48-33-18-14-28(15-19-33)31-23-41-36(42-24-31)29-10-8-27(9-11-29)22-34(38(47)40-21-20-35(44)45)43-37(46)30-12-16-32(17-13-30)39(3,4)5;1-5-20-45-30-16-12-25(13-17-30)28-22-38-33(39-23-28)26-8-6-24(7-9-26)21-31(35(44)37-19-18-32(41)42)40-34(43)27-10-14-29(15-11-27)36(2,3)4/h12-19,23-24,26-27,36H,7-11,20-22,25H2,1-6H3,(H,43,50)(H,46,49)(H,47,48);8-19,25-27,35H,6-7,20-24H2,1-5H3,(H,41,48)(H,44,47)(H,45,46);8-19,23-24,26,34H,6-7,20-22,25H2,1-5H3,(H,40,47)(H,43,46)(H,44,45);6-17,22-23,31H,5,18-21H2,1-4H3,(H,37,44)(H,40,43)(H,41,42)/t36-;27?,35-;26?,34-;31-/m0000/s1.

What are the key properties of 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?

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 has a molecular weight of 2617.31 g/mol, XLogP of 27.94, 61 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160973140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).