4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

C30H29BrClFN4O5 — CID 56942847

About 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 56942847) has the molecular formula C30H29BrClFN4O5 and a molecular weight of 659.94 g/mol. Its IUPAC name is 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 56942847
• Molecular Formula: C30H29BrClFN4O5
• Molecular Weight: 659.94 g/mol
• Exact Mass: 658.10
• IUPAC Name: 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cnc32)[C@H]1c1cccc(Br)c1F
• InChI: InChI=1S/C30H29BrClFN4O5/c1-29(2,3)12-21-30(25-19(36-28(30)41)11-15(32)13-34-25)22(16-6-5-7-17(31)23(16)33)24(37-21)26(38)35-18-9-8-14(27(39)40)10-20(18)42-4/h5-11,13,21-22,24,37H,12H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)/t21-,22-,24+,30+/m0/s1
• InChIKey: RUYWWMCBPTZHDP-CMWYWCLMSA-N
• XLogP: 5.73
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 56942847) is 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cnc32)[C@H]1c1cccc(Br)c1F.

What is the InChIKey of 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is RUYWWMCBPTZHDP-CMWYWCLMSA-N. The full InChI is InChI=1S/C30H29BrClFN4O5/c1-29(2,3)12-21-30(25-19(36-28(30)41)11-15(32)13-34-25)22(16-6-5-7-17(31)23(16)33)24(37-21)26(38)35-18-9-8-14(27(39)40)10-20(18)42-4/h5-11,13,21-22,24,37H,12H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)/t21-,22-,24+,30+/m0/s1.

What are the key properties of 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?

4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 659.94 g/mol, XLogP of 5.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'R,3S,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 56942847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).