4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

C29H28Cl2FN5O5 — CID 56941076

IUPAC4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2FN5O5/c1-28(2,3)11-19-29(15-12-33-27(31)37-23(15)36-26(29)41)20(14-6-5-7-16(30)21(14)32)22(35-19)24(38)34-17-9-8-13(25(39)40)10-18(17)42-4/h5-10,12,19-20,22,35H,11H2,1-4H3,(H,34,38)(H,39,40)(H,33,36,37,41)/t19-,20-,22+,29+/m0/s1
InChIKeyJMUOXYBXFJQWPT-ROUDKJGJSA-N
MW616.48 g/mol
LogP5.02
Rot. Bonds6

About 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 56941076) has the molecular formula C29H28Cl2FN5O5 and a molecular weight of 616.48 g/mol. Its IUPAC name is 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID56941076
Molecular FormulaC29H28Cl2FN5O5
Molecular Weight616.48 g/mol
Exact Mass615.15
IUPAC Name4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2FN5O5/c1-28(2,3)11-19-29(15-12-33-27(31)37-23(15)36-26(29)41)20(14-6-5-7-16(30)21(14)32)22(35-19)24(38)34-17-9-8-13(25(39)40)10-18(17)42-4/h5-10,12,19-20,22,35H,11H2,1-4H3,(H,34,38)(H,39,40)(H,33,36,37,41)/t19-,20-,22+,29+/m0/s1
InChIKeyJMUOXYBXFJQWPT-ROUDKJGJSA-N
XLogP5.02
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 56941076) is 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-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)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is JMUOXYBXFJQWPT-ROUDKJGJSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O5/c1-28(2,3)11-19-29(15-12-33-27(31)37-23(15)36-26(29)41)20(14-6-5-7-16(30)21(14)32)22(35-19)24(38)34-17-9-8-13(25(39)40)10-18(17)42-4/h5-10,12,19-20,22,35H,11H2,1-4H3,(H,34,38)(H,39,40)(H,33,36,37,41)/t19-,20-,22+,29+/m0/s1.
What are the key properties of 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 616.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2'R,3'S,5R,5'S)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 56941076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).