2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid

C26H36ClN3O4 — CID 121467448

About 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid

2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 121467448) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid
• PubChem CID: 121467448
• Molecular Formula: C26H36ClN3O4
• Molecular Weight: 490.04 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid
• SMILES: CC(C)C1=CN([C@@H]2CC(=O)N(CC(=O)O)C2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C26H36ClN3O4/c1-16(2)20-14-30(19-12-22(31)29(13-19)15-23(32)33)24(34)28-26(20,6)18-8-7-17(21(27)11-18)9-10-25(3,4)5/h7-8,11,14,16,19H,9-10,12-13,15H2,1-6H3,(H,28,34)(H,32,33)/t19-,26+/m1/s1
• InChIKey: YUDMNLCMXIPRIC-BCHFMIIMSA-N
• XLogP: 4.78
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid (CID 121467448) is 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid is CC(C)C1=CN([C@@H]2CC(=O)N(CC(=O)O)C2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid?

The InChIKey is YUDMNLCMXIPRIC-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H36ClN3O4/c1-16(2)20-14-30(19-12-22(31)29(13-19)15-23(32)33)24(34)28-26(20,6)18-8-7-17(21(27)11-18)9-10-25(3,4)5/h7-8,11,14,16,19H,9-10,12-13,15H2,1-6H3,(H,28,34)(H,32,33)/t19-,26+/m1/s1.

What are the key properties of 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid?

2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 490.04 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 121467448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).