(2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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

C30H33F2N5O5S2 — CID 511118

IUPAC(2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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)N3c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)cc1
InChIInChI=1S/C30H33F2N5O5S2/c1-16(2)18-6-8-19(9-7-18)33-29(40)35-13-4-5-23(35)27(39)36-14-12-22-25(36)17(3)26(38)37(22)30-34-21-15-20(10-11-24(21)43-30)44(41,42)28(31)32/h6-11,15-17,22-23,25,28H,4-5,12-14H2,1-3H3,(H,33,40)/t17-,22-,23-,25+/m0/s1
InChIKeyRHEUOECXBAKPTK-XVYJZYCRSA-N
MW645.75 g/mol
LogP5.06
Rot. Bonds6

About (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 511118) has the molecular formula C30H33F2N5O5S2 and a molecular weight of 645.75 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 CID511118
Molecular FormulaC30H33F2N5O5S2
Molecular Weight645.75 g/mol
Exact Mass645.19
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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)N3c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)cc1
InChIInChI=1S/C30H33F2N5O5S2/c1-16(2)18-6-8-19(9-7-18)33-29(40)35-13-4-5-23(35)27(39)36-14-12-22-25(36)17(3)26(38)37(22)30-34-21-15-20(10-11-24(21)43-30)44(41,42)28(31)32/h6-11,15-17,22-23,25,28H,4-5,12-14H2,1-3H3,(H,33,40)/t17-,22-,23-,25+/m0/s1
InChIKeyRHEUOECXBAKPTK-XVYJZYCRSA-N
XLogP5.06
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 511118) is (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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)N3c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 RHEUOECXBAKPTK-XVYJZYCRSA-N. The full InChI is InChI=1S/C30H33F2N5O5S2/c1-16(2)18-6-8-19(9-7-18)33-29(40)35-13-4-5-23(35)27(39)36-14-12-22-25(36)17(3)26(38)37(22)30-34-21-15-20(10-11-24(21)43-30)44(41,42)28(31)32/h6-11,15-17,22-23,25,28H,4-5,12-14H2,1-3H3,(H,33,40)/t17-,22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 645.75 g/mol, XLogP of 5.06, 6 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)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-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 511118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).