2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid

C35H43N5O4 — CID 143319341

About 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid

2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid (PubChem CID 143319341) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid
• PubChem CID: 143319341
• Molecular Formula: C35H43N5O4
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.33
• IUPAC Name: 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid
• SMILES: C=C(CCc1cc(C)c2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)CC2CC21)C(=O)O)NC
• InChI: InChI=1S/C35H43N5O4/c1-20-12-23(7-6-21(2)37-4)13-25-9-8-24-14-26(33(42)38-5)10-11-29(24)35(32(20)25,34(43)44)17-22(3)39-19-31(41)40-28(18-36)15-27-16-30(27)40/h10-14,22,27-28,30,37,39H,2,6-9,15-17,19H2,1,3-5H3,(H,38,42)(H,43,44)/t22-,27?,28?,30?,35?/m1/s1
• InChIKey: DEKNFWPKLFQXTE-QGQUIZGTSA-N
• XLogP: 3.37
• TPSA: 134.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid?

The IUPAC name of 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid (CID 143319341) is 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid.

What is the SMILES notation for 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid?

The canonical SMILES for 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid is C=C(CCc1cc(C)c2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)CC2CC21)C(=O)O)NC.

What is the InChIKey of 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid?

The InChIKey is DEKNFWPKLFQXTE-QGQUIZGTSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-20-12-23(7-6-21(2)37-4)13-25-9-8-24-14-26(33(42)38-5)10-11-29(24)35(32(20)25,34(43)44)17-22(3)39-19-31(41)40-28(18-36)15-27-16-30(27)40/h10-14,22,27-28,30,37,39H,2,6-9,15-17,19H2,1,3-5H3,(H,38,42)(H,43,44)/t22-,27?,28?,30?,35?/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid?

2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid has a molecular weight of 597.76 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-4-methyl-6-[3-(methylamino)but-3-enyl]-13-(methylcarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylic acid is sourced from PubChem (CID 143319341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).