2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C34H41N9O3 — CID 70647547

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 70647547) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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: 70647547
• Molecular Formula: C34H41N9O3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.33
• IUPAC Name: 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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: CN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CC1)c1nn[nH]n1
• InChI: InChI=1S/C34H41N9O3/c1-41(2)31(45)24-11-13-27-22(16-24)9-10-23-17-25(32(46)42(3)4)12-14-28(23)34(27,33-37-39-40-38-33)18-29(21-7-8-21)36-20-30(44)43-15-5-6-26(43)19-35/h11-14,16-17,21,26,29,36H,5-10,15,18,20H2,1-4H3,(H,37,38,39,40)/t26?,29-/m0/s1
• InChIKey: YZXIAWAGNZHHLC-BTMGADRYSA-N
• XLogP: 2.31
• TPSA: 151.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
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-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 70647547) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 CN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](NCC(=O)N1CCCC1C#N)C1CC1)c1nn[nH]n1.

What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 YZXIAWAGNZHHLC-BTMGADRYSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-41(2)31(45)24-11-13-27-22(16-24)9-10-23-17-25(32(46)42(3)4)12-14-28(23)34(27,33-37-39-40-38-33)18-29(21-7-8-21)36-20-30(44)43-15-5-6-26(43)19-35/h11-14,16-17,21,26,29,36H,5-10,15,18,20H2,1-4H3,(H,37,38,39,40)/t26?,29-/m0/s1.

What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 623.76 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 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-cyclopropylethyl]-6-N,6-N,13-N,13-N-tetramethyl-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 70647547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).