(3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

C32H29Cl2FN4O6 — CID 155379471

About (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155379471) has the molecular formula C32H29Cl2FN4O6 and a molecular weight of 655.51 g/mol. Its IUPAC name is (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155379471
• Molecular Formula: C32H29Cl2FN4O6
• Molecular Weight: 655.51 g/mol
• Exact Mass: 654.14
• IUPAC Name: (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc(F)c1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C32H29Cl2FN4O6/c1-37-15-23(30(41)38(2)32(37)44)29(40)36-25-9-5-8-21(28(25)34)20-7-4-6-19(27(20)33)18-12-24(35)22(26(13-18)45-3)16-39-11-10-17(14-39)31(42)43/h4-9,12-13,15,17H,10-11,14,16H2,1-3H3,(H,36,40)(H,42,43)/t17-/m1/s1
• InChIKey: YVGPFPFQCKAEEB-QGZVFWFLSA-N
• XLogP: 5.03
• TPSA: 122.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155379471) is (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc(F)c1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YVGPFPFQCKAEEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O6/c1-37-15-23(30(41)38(2)32(37)44)29(40)36-25-9-5-8-21(28(25)34)20-7-4-6-19(27(20)33)18-12-24(35)22(26(13-18)45-3)16-39-11-10-17(14-39)31(42)43/h4-9,12-13,15,17H,10-11,14,16H2,1-3H3,(H,36,40)(H,42,43)/t17-/m1/s1.

What are the key properties of (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 655.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155379471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).