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

C31H32F3N5O5S — CID 6481328

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C31H32F3N5O5S/c1-16(2)18-6-8-19(9-7-18)35-30(43)37-13-4-5-23(37)28(41)38-14-12-22-25(38)17(3)27(40)39(22)29(42)26-36-21-11-10-20(15-24(21)45-26)44-31(32,33)34/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,35,43)/t17-,22-,23-,25+/m0/s1
InChIKeySFSYGRWNRKKOBP-XVYJZYCRSA-N
MW643.69 g/mol
LogP5.60
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481328) has the molecular formula C31H32F3N5O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481328
Molecular FormulaC31H32F3N5O5S
Molecular Weight643.69 g/mol
Exact Mass643.21
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C31H32F3N5O5S/c1-16(2)18-6-8-19(9-7-18)35-30(43)37-13-4-5-23(37)28(41)38-14-12-22-25(38)17(3)27(40)39(22)29(42)26-36-21-11-10-20(15-24(21)45-26)44-31(32,33)34/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,35,43)/t17-,22-,23-,25+/m0/s1
InChIKeySFSYGRWNRKKOBP-XVYJZYCRSA-N
XLogP5.60
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481328) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)c2nc3ccc(OC(F)(F)F)cc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is SFSYGRWNRKKOBP-XVYJZYCRSA-N. The full InChI is InChI=1S/C31H32F3N5O5S/c1-16(2)18-6-8-19(9-7-18)35-30(43)37-13-4-5-23(37)28(41)38-14-12-22-25(38)17(3)27(40)39(22)29(42)26-36-21-11-10-20(15-24(21)45-26)44-31(32,33)34/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,35,43)/t17-,22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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 643.69 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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 6481328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).