4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid

C34H35Cl2F2N3O4 — CID 66807318

IUPAC4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N1C(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2[C@@H]1C1CC1
InChIInChI=1S/C34H35Cl2F2N3O4/c1-33(2,3)16-26-34(39,21-12-11-19(35)15-23(21)37)27(20-6-5-7-22(36)28(20)38)29-31(42)40(30(41(26)29)17-8-9-17)24-13-10-18(32(43)44)14-25(24)45-4/h5-7,10-15,17,26-27,29-30H,8-9,16,39H2,1-4H3,(H,43,44)/t26-,27-,29+,30+,34+/m0/s1
InChIKeyBCGPXMVSPCBAPO-VYCYYLMGSA-N
MW658.57 g/mol
LogP7.19
Rot. Bonds7

About 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid

4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid (PubChem CID 66807318) has the molecular formula C34H35Cl2F2N3O4 and a molecular weight of 658.57 g/mol. Its IUPAC name is 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
PubChem CID66807318
Molecular FormulaC34H35Cl2F2N3O4
Molecular Weight658.57 g/mol
Exact Mass657.20
IUPAC Name4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N1C(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2[C@@H]1C1CC1
InChIInChI=1S/C34H35Cl2F2N3O4/c1-33(2,3)16-26-34(39,21-12-11-19(35)15-23(21)37)27(20-6-5-7-22(36)28(20)38)29-31(42)40(30(41(26)29)17-8-9-17)24-13-10-18(32(43)44)14-25(24)45-4/h5-7,10-15,17,26-27,29-30H,8-9,16,39H2,1-4H3,(H,43,44)/t26-,27-,29+,30+,34+/m0/s1
InChIKeyBCGPXMVSPCBAPO-VYCYYLMGSA-N
XLogP7.19
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.57
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid (CID 66807318) is 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N1C(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2[C@@H]1C1CC1.
What is the InChIKey of 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid?
The InChIKey is BCGPXMVSPCBAPO-VYCYYLMGSA-N. The full InChI is InChI=1S/C34H35Cl2F2N3O4/c1-33(2,3)16-26-34(39,21-12-11-19(35)15-23(21)37)27(20-6-5-7-22(36)28(20)38)29-31(42)40(30(41(26)29)17-8-9-17)24-13-10-18(32(43)44)14-25(24)45-4/h5-7,10-15,17,26-27,29-30H,8-9,16,39H2,1-4H3,(H,43,44)/t26-,27-,29+,30+,34+/m0/s1.
What are the key properties of 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid?
4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid has a molecular weight of 658.57 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 66807318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).