2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C32H38N8O4 — CID 135999982

About 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 135999982) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 135999982
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: CC(C)n1nc(C2(C[C@@H](C)NCC(=O)N3CCC[C@H]3C#N)c3ccc(C(N)=O)cc3CCc3cc(C(N)=O)ccc32)[nH]c1=O
• InChI: InChI=1S/C32H38N8O4/c1-18(2)40-31(44)37-30(38-40)32(15-19(3)36-17-27(41)39-12-4-5-24(39)16-33)25-10-8-22(28(34)42)13-20(25)6-7-21-14-23(29(35)43)9-11-26(21)32/h8-11,13-14,18-19,24,36H,4-7,12,15,17H2,1-3H3,(H2,34,42)(H2,35,43)(H,37,38,44)/t19-,24+/m1/s1
• InChIKey: OFBSLOLVZAHJNB-DVECYGJZSA-N
• XLogP: 1.67
• TPSA: 192.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The IUPAC name of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 135999982) is 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)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 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The canonical SMILES for 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC(C)n1nc(C2(C[C@@H](C)NCC(=O)N3CCC[C@H]3C#N)c3ccc(C(N)=O)cc3CCc3cc(C(N)=O)ccc32)[nH]c1=O.

What is the InChIKey of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is OFBSLOLVZAHJNB-DVECYGJZSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-18(2)40-31(44)37-30(38-40)32(15-19(3)36-17-27(41)39-12-4-5-24(39)16-33)25-10-8-22(28(34)42)13-20(25)6-7-21-14-23(29(35)43)9-11-26(21)32/h8-11,13-14,18-19,24,36H,4-7,12,15,17H2,1-3H3,(H2,34,42)(H2,35,43)(H,37,38,44)/t19-,24+/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 598.71 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 135999982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).