2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C38H47N9O3 — CID 70647088

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 70647088) has the molecular formula C38H47N9O3 and a molecular weight of 677.85 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]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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: 70647088
• Molecular Formula: C38H47N9O3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.38
• IUPAC Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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: CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C1CCCCC1)c1nn[nH]n1
• InChI: InChI=1S/C38H47N9O3/c1-3-40-35(49)26-12-14-30-24(16-26)10-11-25-17-27(36(50)41-4-2)13-15-31(25)38(30,37-43-45-46-44-37)20-32(23-8-6-5-7-9-23)42-22-34(48)47-29(21-39)18-28-19-33(28)47/h12-17,23,28-29,32-33,42H,3-11,18-20,22H2,1-2H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t28-,29?,32-,33+/m1/s1
• InChIKey: FHOUMNCVSPIZLW-ICJKWLANSA-N
• XLogP: 3.57
• TPSA: 168.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 70647088) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C1CCCCC1)c1nn[nH]n1.

What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 FHOUMNCVSPIZLW-ICJKWLANSA-N. The full InChI is InChI=1S/C38H47N9O3/c1-3-40-35(49)26-12-14-30-24(16-26)10-11-25-17-27(36(50)41-4-2)13-15-31(25)38(30,37-43-45-46-44-37)20-32(23-8-6-5-7-9-23)42-22-34(48)47-29(21-39)18-28-19-33(28)47/h12-17,23,28-29,32-33,42H,3-11,18-20,22H2,1-2H3,(H,40,49)(H,41,50)(H,43,44,45,46)/t28-,29?,32-,33+/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]-2-cyclohexylethyl]-6-N,13-N-diethyl-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-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 677.85 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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]-2-cyclohexylethyl]-6-N,13-N-diethyl-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 70647088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).