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

C30H32F3N5O4S — CID 511123

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C30H32F3N5O4S/c1-16(2)18-6-8-19(9-7-18)34-28(41)36-13-4-5-23(36)27(40)37-14-12-22-25(37)17(3)26(39)38(22)29-35-21-11-10-20(15-24(21)43-29)42-30(31,32)33/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,34,41)/t17-,22-,23-,25+/m0/s1
InChIKeyLHNABCPKSWARHX-XVYJZYCRSA-N
MW615.68 g/mol
LogP5.97
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 511123) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511123
Molecular FormulaC30H32F3N5O4S
Molecular Weight615.68 g/mol
Exact Mass615.21
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C30H32F3N5O4S/c1-16(2)18-6-8-19(9-7-18)34-28(41)36-13-4-5-23(36)27(40)37-14-12-22-25(37)17(3)26(39)38(22)29-35-21-11-10-20(15-24(21)43-29)42-30(31,32)33/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,34,41)/t17-,22-,23-,25+/m0/s1
InChIKeyLHNABCPKSWARHX-XVYJZYCRSA-N
XLogP5.97
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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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Related Compounds

CID 23646608
CID 23646608
CID 11215345
CID 11215345
CID 511116
CID 511116
CID 511119
CID 511119
CID 511111
CID 511111
CID 511120
CID 511120
CID 511124
CID 511124
CID 511126
CID 511126
CID 24980390
CID 24980390
CID 511114
CID 511114
CID 58965406
CID 58965406
CID 24687596
CID 24687596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511123) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-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-benzothiazol-2-yl]-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-benzothiazol-2-yl]-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)N3c2nc3ccc(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-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is LHNABCPKSWARHX-XVYJZYCRSA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-16(2)18-6-8-19(9-7-18)34-28(41)36-13-4-5-23(36)27(40)37-14-12-22-25(37)17(3)26(39)38(22)29-35-21-11-10-20(15-24(21)43-29)42-30(31,32)33/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,34,41)/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-benzothiazol-2-yl]-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-benzothiazol-2-yl]-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 615.68 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-benzothiazol-2-yl]-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 511123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).