2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

C24H25N9O3S2 — CID 70933462

About 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (PubChem CID 70933462) has the molecular formula C24H25N9O3S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
• PubChem CID: 70933462
• Molecular Formula: C24H25N9O3S2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
• SMILES: N#CC1C[C@@H]2C[C@@H]2N1C(=O)CNCCC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21
• InChI: InChI=1S/C24H25N9O3S2/c25-9-12-5-11-6-15(11)33(12)20(34)10-28-4-3-24(23-29-31-32-30-23)13-7-18(21(26)35)37-16(13)1-2-17-14(24)8-19(38-17)22(27)36/h7-8,11-12,15,28H,1-6,10H2,(H2,26,35)(H2,27,36)(H,29,30,31,32)/t11-,12?,15+/m1/s1
• InChIKey: VJMAYSYWJGGYEV-YOMIOTDVSA-N
• XLogP: 0.45
• TPSA: 196.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (CID 70933462) is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.

What is the SMILES notation for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The canonical SMILES for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is N#CC1C[C@@H]2C[C@@H]2N1C(=O)CNCCC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21.

What is the InChIKey of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The InChIKey is VJMAYSYWJGGYEV-YOMIOTDVSA-N. The full InChI is InChI=1S/C24H25N9O3S2/c25-9-12-5-11-6-15(11)33(12)20(34)10-28-4-3-24(23-29-31-32-30-23)13-7-18(21(26)35)37-16(13)1-2-17-14(24)8-19(38-17)22(27)36/h7-8,11-12,15,28H,1-6,10H2,(H2,26,35)(H2,27,36)(H,29,30,31,32)/t11-,12?,15+/m1/s1.

What are the key properties of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide has a molecular weight of 551.66 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is sourced from PubChem (CID 70933462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).