(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H40F3N5O5S — CID 162442809

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162442809) has the molecular formula C32H40F3N5O5S and a molecular weight of 663.76 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 162442809
• Molecular Formula: C32H40F3N5O5S
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.27
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(C(F)(F)F)cccc3s1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C32H40F3N5O5S/c1-7-20(41)38-25(30(2,3)4)29(45)40-14-17-21(31(17,5)6)23(40)27(44)37-18(13-15-11-12-36-26(15)43)24(42)28-39-22-16(32(33,34)35)9-8-10-19(22)46-28/h8-10,15,17-18,21,23,25H,7,11-14H2,1-6H3,(H,36,43)(H,37,44)(H,38,41)/t15-,17-,18-,21-,23-,25+/m0/s1
• InChIKey: NVNCRIDPBABCAJ-YQELYBKLSA-N
• XLogP: 3.93
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162442809) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(C(F)(F)F)cccc3s1)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NVNCRIDPBABCAJ-YQELYBKLSA-N. The full InChI is InChI=1S/C32H40F3N5O5S/c1-7-20(41)38-25(30(2,3)4)29(45)40-14-17-21(31(17,5)6)23(40)27(44)37-18(13-15-11-12-36-26(15)43)24(42)28-39-22-16(32(33,34)35)9-8-10-19(22)46-28/h8-10,15,17-18,21,23,25H,7,11-14H2,1-6H3,(H,36,43)(H,37,44)(H,38,41)/t15-,17-,18-,21-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 663.76 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162442809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).