(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

C32H35F2N5O6S2 — CID 6481323

IUPAC(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3cc(S(=O)(=O)CC(F)F)ccc3s2)cc1
InChIInChI=1S/C32H35F2N5O6S2/c1-17(2)19-6-8-20(9-7-19)35-32(43)37-13-4-5-24(37)30(41)38-14-12-23-27(38)18(3)29(40)39(23)31(42)28-36-22-15-21(10-11-25(22)46-28)47(44,45)16-26(33)34/h6-11,15,17-18,23-24,26-27H,4-5,12-14,16H2,1-3H3,(H,35,43)/t18-,23-,24-,27+/m0/s1
InChIKeyCQSHNHXZNJIJSE-RIJPVDALSA-N
MW687.79 g/mol
LogP4.74
Rot. Bonds7

About (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481323) has the molecular formula C32H35F2N5O6S2 and a molecular weight of 687.79 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481323
Molecular FormulaC32H35F2N5O6S2
Molecular Weight687.79 g/mol
Exact Mass687.20
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3cc(S(=O)(=O)CC(F)F)ccc3s2)cc1
InChIInChI=1S/C32H35F2N5O6S2/c1-17(2)19-6-8-20(9-7-19)35-32(43)37-13-4-5-24(37)30(41)38-14-12-23-27(38)18(3)29(40)39(23)31(42)28-36-22-15-21(10-11-25(22)46-28)47(44,45)16-26(33)34/h6-11,15,17-18,23-24,26-27H,4-5,12-14,16H2,1-3H3,(H,35,43)/t18-,23-,24-,27+/m0/s1
InChIKeyCQSHNHXZNJIJSE-RIJPVDALSA-N
XLogP4.74
TPSA137.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481323) is (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3cc(S(=O)(=O)CC(F)F)ccc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is CQSHNHXZNJIJSE-RIJPVDALSA-N. The full InChI is InChI=1S/C32H35F2N5O6S2/c1-17(2)19-6-8-20(9-7-19)35-32(43)37-13-4-5-24(37)30(41)38-14-12-23-27(38)18(3)29(40)39(23)31(42)28-36-22-15-21(10-11-25(22)46-28)47(44,45)16-26(33)34/h6-11,15,17-18,23-24,26-27H,4-5,12-14,16H2,1-3H3,(H,35,43)/t18-,23-,24-,27+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 687.79 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 6481323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).