2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid

C51H47F6N9O8 — CID 143374189

About 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid

2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid (PubChem CID 143374189) has the molecular formula C51H47F6N9O8 and a molecular weight of 1027.98 g/mol. Its IUPAC name is 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
• PubChem CID: 143374189
• Molecular Formula: C51H47F6N9O8
• Molecular Weight: 1027.98 g/mol
• Exact Mass: 1027.35
• IUPAC Name: 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
• SMILES: CC1=C(C(=O)NCCCN(C)CCCNC(=O)C2=C(C)N(c3cccc(C(F)(F)F)c3)C(=O)N(CC(=O)O)[C@@H]2c2ccc(C#N)cc2)C(c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C51H47F6N9O8/c1-30-42(44(34-16-12-32(26-58)13-17-34)63(28-40(67)68)48(73)65(30)38-10-4-8-36(24-38)50(52,53)54)46(71)60-20-6-22-62(3)23-7-21-61-47(72)43-31(2)66(39-11-5-9-37(25-39)51(55,56)57)49(74)64(29-41(69)70)45(43)35-18-14-33(27-59)15-19-35/h4-5,8-19,24-25,44-45H,6-7,20-23,28-29H2,1-3H3,(H,60,71)(H,61,72)(H,67,68)(H,69,70)/t44-,45?/m1/s1
• InChIKey: BWBPHTBRRUDJKP-XWQRBYOQSA-N
• XLogP: 7.80
• TPSA: 230.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid (CID 143374189) is 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid is CC1=C(C(=O)NCCCN(C)CCCNC(=O)C2=C(C)N(c3cccc(C(F)(F)F)c3)C(=O)N(CC(=O)O)[C@@H]2c2ccc(C#N)cc2)C(c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?

The InChIKey is BWBPHTBRRUDJKP-XWQRBYOQSA-N. The full InChI is InChI=1S/C51H47F6N9O8/c1-30-42(44(34-16-12-32(26-58)13-17-34)63(28-40(67)68)48(73)65(30)38-10-4-8-36(24-38)50(52,53)54)46(71)60-20-6-22-62(3)23-7-21-61-47(72)43-31(2)66(39-11-5-9-37(25-39)51(55,56)57)49(74)64(29-41(69)70)45(43)35-18-14-33(27-59)15-19-35/h4-5,8-19,24-25,44-45H,6-7,20-23,28-29H2,1-3H3,(H,60,71)(H,61,72)(H,67,68)(H,69,70)/t44-,45?/m1/s1.

What are the key properties of 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?

2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid has a molecular weight of 1027.98 g/mol, XLogP of 7.80, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 143374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).