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

C29H35N9O2S2 — CID 70321516

About 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 70321516) has the molecular formula C29H35N9O2S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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: 70321516
• Molecular Formula: C29H35N9O2S2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.24
• IUPAC Name: 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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: C=C(CNCCC1(c2nn[nH]n2)c2cc(C(=O)N(C)C)sc2CCc2sc(C(=O)N(C)C)cc21)N1C(C#N)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C29H35N9O2S2/c1-16(38-18(14-30)10-17-11-21(17)38)15-31-9-8-29(28-32-34-35-33-28)19-12-24(26(39)36(2)3)41-22(19)6-7-23-20(29)13-25(42-23)27(40)37(4)5/h12-13,17-18,21,31H,1,6-11,15H2,2-5H3,(H,32,33,34,35)/t17-,18?,21+/m1/s1
• InChIKey: NHAYJLIVKPERSY-WFYHXULLSA-N
• XLogP: 2.64
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 70321516) is 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 C=C(CNCCC1(c2nn[nH]n2)c2cc(C(=O)N(C)C)sc2CCc2sc(C(=O)N(C)C)cc21)N1C(C#N)C[C@@H]2C[C@@H]21.

What is the InChIKey of 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 NHAYJLIVKPERSY-WFYHXULLSA-N. The full InChI is InChI=1S/C29H35N9O2S2/c1-16(38-18(14-30)10-17-11-21(17)38)15-31-9-8-29(28-32-34-35-33-28)19-12-24(26(39)36(2)3)41-22(19)6-7-23-20(29)13-25(42-23)27(40)37(4)5/h12-13,17-18,21,31H,1,6-11,15H2,2-5H3,(H,32,33,34,35)/t17-,18?,21+/m1/s1.

What are the key properties of 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 605.79 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 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]prop-2-enylamino]ethyl]-5-N,5-N,12-N,12-N-tetramethyl-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 70321516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).