2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C29H33N9O3 — CID 70321942

About 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70321942) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 70321942
• Molecular Formula: C29H33N9O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: CC1[C@@H](C)CC(C#N)N1C(=O)CNCCC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C29H33N9O3/c1-16-11-22(14-30)38(17(16)2)25(39)15-33-10-9-29(28-34-36-37-35-28)23-7-5-20(26(31)40)12-18(23)3-4-19-13-21(27(32)41)6-8-24(19)29/h5-8,12-13,16-17,22,33H,3-4,9-11,15H2,1-2H3,(H2,31,40)(H2,32,41)(H,34,35,36,37)/t16-,17?,22?/m0/s1
• InChIKey: OLIIBBQMBKXMNA-YPHUNTSASA-N
• XLogP: 0.96
• TPSA: 196.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70321942) is 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC1[C@@H](C)CC(C#N)N1C(=O)CNCCC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is OLIIBBQMBKXMNA-YPHUNTSASA-N. The full InChI is InChI=1S/C29H33N9O3/c1-16-11-22(14-30)38(17(16)2)25(39)15-33-10-9-29(28-34-36-37-35-28)23-7-5-20(26(31)40)12-18(23)3-4-19-13-21(27(32)41)6-8-24(19)29/h5-8,12-13,16-17,22,33H,3-4,9-11,15H2,1-2H3,(H2,31,40)(H2,32,41)(H,34,35,36,37)/t16-,17?,22?/m0/s1.

What are the key properties of 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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 555.64 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-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 70321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).