(5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

C30H31N7O5 — CID 70933420

About (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

(5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (PubChem CID 70933420) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.

Molecular Properties

• Compound Name: (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
• PubChem CID: 70933420
• Molecular Formula: C30H31N7O5
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
• SMILES: CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C21C[C@@H](NCC(=O)N2CCCC2C#N)n2oc(=O)nc21
• InChI: InChI=1S/C30H31N7O5/c1-32-26(39)19-7-9-22-17(12-19)5-6-18-13-20(27(40)33-2)8-10-23(18)30(22)14-24(37-28(30)35-29(41)42-37)34-16-25(38)36-11-3-4-21(36)15-31/h7-10,12-13,21,24,34H,3-6,11,14,16H2,1-2H3,(H,32,39)(H,33,40)/t21?,24-/m0/s1
• InChIKey: SSQAGDLQWWDEOL-FHZUCYEKSA-N
• XLogP: 0.99
• TPSA: 162.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The IUPAC name of (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (CID 70933420) is (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.

What is the SMILES notation for (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The canonical SMILES for (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C21C[C@@H](NCC(=O)N2CCCC2C#N)n2oc(=O)nc21.

What is the InChIKey of (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The InChIKey is SSQAGDLQWWDEOL-FHZUCYEKSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-32-26(39)19-7-9-22-17(12-19)5-6-18-13-20(27(40)33-2)8-10-23(18)30(22)14-24(37-28(30)35-29(41)42-37)34-16-25(38)36-11-3-4-21(36)15-31/h7-10,12-13,21,24,34H,3-6,11,14,16H2,1-2H3,(H,32,39)(H,33,40)/t21?,24-/m0/s1.

What are the key properties of (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

(5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide has a molecular weight of 569.62 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is sourced from PubChem (CID 70933420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).