benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C38H48FN5O6S — CID 67216819

About benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67216819) has the molecular formula C38H48FN5O6S and a molecular weight of 721.90 g/mol. Its IUPAC name is benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 67216819
• Molecular Formula: C38H48FN5O6S
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.33
• IUPAC Name: benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: CC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCC2C1C(c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H48FN5O6S/c1-23(40-19-30(45)50-38(5,6)7)33(46)42-32(37(2,3)4)35(47)43-18-17-29-31(43)27(20-44(29)36(48)49-21-24-11-9-8-10-12-24)28-22-51-34(41-28)25-13-15-26(39)16-14-25/h8-16,22-23,27,29,31-32,40H,17-21H2,1-7H3,(H,42,46)
• InChIKey: DWPUCQDYAHKCKK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67216819) is benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCC2C1C(c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is DWPUCQDYAHKCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN5O6S/c1-23(40-19-30(45)50-38(5,6)7)33(46)42-32(37(2,3)4)35(47)43-18-17-29-31(43)27(20-44(29)36(48)49-21-24-11-9-8-10-12-24)28-22-51-34(41-28)25-13-15-26(39)16-14-25/h8-16,22-23,27,29,31-32,40H,17-21H2,1-7H3,(H,42,46).

What are the key properties of benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 721.90 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67216819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).