2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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

C38H49N9O2 — CID 70321778

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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 70321778) has the molecular formula C38H49N9O2 and a molecular weight of 663.87 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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: 70321778
• Molecular Formula: C38H49N9O2
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.40
• IUPAC Name: 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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)N1CCCC1C#N)C1CCCCC1)c1nn[nH]n1
• InChI: InChI=1S/C38H49N9O2/c1-4-40-25(3)27-15-17-32-28(20-27)13-14-29-21-30(36(49)41-5-2)16-18-33(29)38(32,37-43-45-46-44-37)22-34(26-10-7-6-8-11-26)42-24-35(48)47-19-9-12-31(47)23-39/h15-18,20-21,26,31,34,40,42H,3-14,19,22,24H2,1-2H3,(H,41,49)(H,43,44,45,46)/t31?,34-,38?/m0/s1
• InChIKey: UOZQBUIPIYXGIX-HSCBDOGDSA-N
• XLogP: 4.41
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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 70321778) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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)N1CCCC1C#N)C1CCCCC1)c1nn[nH]n1.

What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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 UOZQBUIPIYXGIX-HSCBDOGDSA-N. The full InChI is InChI=1S/C38H49N9O2/c1-4-40-25(3)27-15-17-32-28(20-27)13-14-29-21-30(36(49)41-5-2)16-18-33(29)38(32,37-43-45-46-44-37)22-34(26-10-7-6-8-11-26)42-24-35(48)47-19-9-12-31(47)23-39/h15-18,20-21,26,31,34,40,42H,3-14,19,22,24H2,1-2H3,(H,41,49)(H,43,44,45,46)/t31?,34-,38?/m0/s1.

What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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 663.87 g/mol, XLogP of 4.41, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-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 70321778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).