(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5S — CID 155827180

About (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827180) has the molecular formula C22H30F6N4O5S and a molecular weight of 576.56 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827180
• Molecular Formula: C22H30F6N4O5S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.18
• IUPAC Name: (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4OS.2C2HF3O2/c1-12(2)22-15(18(23)20-8-13-3-4-13)7-14-9-21(10-16(14)22)11-17-19-5-6-24-17;2*3-2(4,5)1(6)7/h5-6,12-16H,3-4,7-11H2,1-2H3,(H,20,23);2*(H,6,7)/t14-,15+,16+;;/m0../s1
• InChIKey: KSLIMEGSMKATQW-MTJVOZGJSA-N
• XLogP: 3.22
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155827180) is (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)N1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KSLIMEGSMKATQW-MTJVOZGJSA-N. The full InChI is InChI=1S/C18H28N4OS.2C2HF3O2/c1-12(2)22-15(18(23)20-8-13-3-4-13)7-14-9-21(10-16(14)22)11-17-19-5-6-24-17;2*3-2(4,5)1(6)7/h5-6,12-16H,3-4,7-11H2,1-2H3,(H,20,23);2*(H,6,7)/t14-,15+,16+;;/m0../s1.

What are the key properties of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).