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

C30H29Cl2FN4O5 — CID 56942376

IUPAC4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-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)Nc3ccc(Cl)nc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H29Cl2FN4O5/c1-29(2,3)13-20-30(25-18(35-28(30)41)10-11-21(32)37-25)22(15-6-5-7-16(31)23(15)33)24(36-20)26(38)34-17-9-8-14(27(39)40)12-19(17)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t20-,22-,24+,30+/m0/s1
InChIKeyUUPRVEMOCXXAIB-MKNBMTNBSA-N
MW615.49 g/mol
LogP5.62
Rot. Bonds6

About 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 56942376) has the molecular formula C30H29Cl2FN4O5 and a molecular weight of 615.49 g/mol. Its IUPAC name is 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID56942376
Molecular FormulaC30H29Cl2FN4O5
Molecular Weight615.49 g/mol
Exact Mass614.15
IUPAC Name4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-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)Nc3ccc(Cl)nc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H29Cl2FN4O5/c1-29(2,3)13-20-30(25-18(35-28(30)41)10-11-21(32)37-25)22(15-6-5-7-16(31)23(15)33)24(36-20)26(38)34-17-9-8-14(27(39)40)12-19(17)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t20-,22-,24+,30+/m0/s1
InChIKeyUUPRVEMOCXXAIB-MKNBMTNBSA-N
XLogP5.62
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.49
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-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,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 56942376) is 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)Nc3ccc(Cl)nc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is UUPRVEMOCXXAIB-MKNBMTNBSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O5/c1-29(2,3)13-20-30(25-18(35-28(30)41)10-11-21(32)37-25)22(15-6-5-7-16(31)23(15)33)24(36-20)26(38)34-17-9-8-14(27(39)40)12-19(17)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t20-,22-,24+,30+/m0/s1.
What are the key properties of 4-[[(2'R,3S,3'S,5'S)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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 615.49 g/mol, XLogP of 5.62, 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)-5-chloro-3'-(3-chloro-2-fluorophenyl)-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 56942376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).