methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate

C73H87N7O10 — CID 158814570

About methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate (PubChem CID 158814570) has the molecular formula C73H87N7O10 and a molecular weight of 1222.54 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate
• PubChem CID: 158814570
• Molecular Formula: C73H87N7O10
• Molecular Weight: 1222.54 g/mol
• Exact Mass: 1221.65
• IUPAC Name: methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)OCc4ccccc4)C(=O)N4CC[C@H](C(=O)OC)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](N)C(=O)N4CC[C@H](C(=O)OC)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H47N3O6.C32H40N4O4/c1-3-4-5-6-10-23-49-37-19-17-32(18-20-37)36-26-42-39(43-27-36)33-15-13-30(14-16-33)24-35(25-38(45)50-29-31-11-8-7-9-12-31)40(46)44-22-21-34(28-44)41(47)48-2;1-3-4-5-6-7-18-40-28-14-12-24(13-15-28)27-20-34-30(35-21-27)25-10-8-23(9-11-25)19-29(33)31(37)36-17-16-26(22-36)32(38)39-2/h7-9,11-20,26-27,34-35H,3-6,10,21-25,28-29H2,1-2H3;8-15,20-21,26,29H,3-7,16-19,22,33H2,1-2H3/t34-,35+;26-,29-/m00/s1
• InChIKey: IVCKNZCWUVBCAT-OUBSJBCPSA-N
• XLogP: 12.52
• TPSA: 215.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.54
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate (CID 158814570) is methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)OCc4ccccc4)C(=O)N4CC[C@H](C(=O)OC)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](N)C(=O)N4CC[C@H](C(=O)OC)C4)cc3)nc2)cc1.

What is the InChIKey of methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate?

The InChIKey is IVCKNZCWUVBCAT-OUBSJBCPSA-N. The full InChI is InChI=1S/C41H47N3O6.C32H40N4O4/c1-3-4-5-6-10-23-49-37-19-17-32(18-20-37)36-26-42-39(43-27-36)33-15-13-30(14-16-33)24-35(25-38(45)50-29-31-11-8-7-9-12-31)40(46)44-22-21-34(28-44)41(47)48-2;1-3-4-5-6-7-18-40-28-14-12-24(13-15-28)27-20-34-30(35-21-27)25-10-8-23(9-11-25)19-29(33)31(37)36-17-16-26(22-36)32(38)39-2/h7-9,11-20,26-27,34-35H,3-6,10,21-25,28-29H2,1-2H3;8-15,20-21,26,29H,3-7,16-19,22,33H2,1-2H3/t34-,35+;26-,29-/m00/s1.

What are the key properties of methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate?

methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate has a molecular weight of 1222.54 g/mol, XLogP of 12.52, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylate;methyl (3S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 158814570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).