2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C37H45N9O2 — CID 143319142

About 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143319142) has the molecular formula C37H45N9O2 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 143319142
• Molecular Formula: C37H45N9O2
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.37
• IUPAC Name: 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• SMILES: C=C(NCC)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2[C@H](C)[C@@H]21)C1CC1)c1nn[nH]n1
• InChI: InChI=1S/C37H45N9O2/c1-5-39-22(4)24-11-13-30-25(15-24)9-10-26-16-27(35(48)40-6-2)12-14-31(26)37(30,36-42-44-45-43-36)18-32(23-7-8-23)41-20-33(47)46-28(19-38)17-29-21(3)34(29)46/h11-16,21,23,28-29,32,34,39,41H,4-10,17-18,20H2,1-3H3,(H,40,48)(H,42,43,44,45)/t21-,28?,29+,32+,34-,37?/m0/s1
• InChIKey: ZEFUUJLMBBVAPV-MJENAPTDSA-N
• XLogP: 3.48
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143319142) is 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

What is the SMILES notation for 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(NCC)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2[C@H](C)[C@@H]21)C1CC1)c1nn[nH]n1.

What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is ZEFUUJLMBBVAPV-MJENAPTDSA-N. The full InChI is InChI=1S/C37H45N9O2/c1-5-39-22(4)24-11-13-30-25(15-24)9-10-26-16-27(35(48)40-6-2)12-14-31(26)37(30,36-42-44-45-43-36)18-32(23-7-8-23)41-20-33(47)46-28(19-38)17-29-21(3)34(29)46/h11-16,21,23,28-29,32,34,39,41H,4-10,17-18,20H2,1-3H3,(H,40,48)(H,42,43,44,45)/t21-,28?,29+,32+,34-,37?/m0/s1.

What are the key properties of 2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[(2R)-2-[[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 647.83 g/mol, XLogP of 3.48, 12 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,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-cyclopropylethyl]-N-ethyl-13-[1-(ethylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143319142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).