(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide

C29H30Cl2FN4O4S+ — CID 117071890

IUPAC(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/p+1/t19-,21-,23+,29+/m0/s1
InChIKeyUOVSZRTTWLJPHE-HNXAPSNLSA-O
MW620.55 g/mol
LogP4.66
Rot. Bonds6

About (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide

(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide (PubChem CID 117071890) has the molecular formula C29H30Cl2FN4O4S+ and a molecular weight of 620.55 g/mol. Its IUPAC name is (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide
PubChem CID117071890
Molecular FormulaC29H30Cl2FN4O4S+
Molecular Weight620.55 g/mol
Exact Mass619.13
IUPAC Name(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/p+1/t19-,21-,23+,29+/m0/s1
InChIKeyUOVSZRTTWLJPHE-HNXAPSNLSA-O
XLogP4.66
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.55
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide with MolForge

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Related Compounds

N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidine]-2'-carboxamide
CID 66760186
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
N-(4-carbamoyl-2-fluorophenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75986021
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130211342
3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985336
4-[[(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 66624686
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118496725
methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 56941520
methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 53236634
N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-ethylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 177065757
N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 177065759
4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 56941669

Frequently Asked Questions

What is the IUPAC name of (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide?
The IUPAC name of (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide (CID 117071890) is (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide.
What is the SMILES notation for (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide?
The canonical SMILES for (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide?
The InChIKey is UOVSZRTTWLJPHE-HNXAPSNLSA-O. The full InChI is InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/p+1/t19-,21-,23+,29+/m0/s1.
What are the key properties of (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide?
(2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide has a molecular weight of 620.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'R,5'S,6R)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidin-1-ium]-2'-carboxamide is sourced from PubChem (CID 117071890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).