2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C36H47N7O3 — CID 70646634

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646634) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 70646634
• Molecular Formula: C36H47N7O3
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.37
• IUPAC Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: CC(C)/N=C(\N)C1(C[C@@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
• InChI: InChI=1S/C36H47N7O3/c1-21(2)40-35(38)36(18-22(3)39-20-32(44)43-28(19-37)16-27-17-31(27)43)29-12-10-25(33(45)41(4)5)14-23(29)8-9-24-15-26(11-13-30(24)36)34(46)42(6)7/h10-15,21-22,27-28,31,39H,8-9,16-18,20H2,1-7H3,(H2,38,40)/t22-,27-,28?,31+/m1/s1
• InChIKey: YJHYUCGYXTYJEC-WYPWLYFUSA-N
• XLogP: 3.12
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646634) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC(C)/N=C(\N)C1(C[C@@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21.

What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is YJHYUCGYXTYJEC-WYPWLYFUSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-21(2)40-35(38)36(18-22(3)39-20-32(44)43-28(19-37)16-27-17-31(27)43)29-12-10-25(33(45)41(4)5)14-23(29)8-9-24-15-26(11-13-30(24)36)34(46)42(6)7/h10-15,21-22,27-28,31,39H,8-9,16-18,20H2,1-7H3,(H2,38,40)/t22-,27-,28?,31+/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 625.82 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).