2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

C23H25N9O3S2 — CID 70647624

About 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (PubChem CID 70647624) has the molecular formula C23H25N9O3S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
• PubChem CID: 70647624
• Molecular Formula: C23H25N9O3S2
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide
• SMILES: N#CC1CCCN1C(=O)CNCCC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21
• InChI: InChI=1S/C23H25N9O3S2/c24-10-12-2-1-7-32(12)19(33)11-27-6-5-23(22-28-30-31-29-22)13-8-17(20(25)34)36-15(13)3-4-16-14(23)9-18(37-16)21(26)35/h8-9,12,27H,1-7,11H2,(H2,25,34)(H2,26,35)(H,28,29,30,31)
• InChIKey: YPIATAWRQOFUDY-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 196.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide (CID 70647624) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide.

What is the SMILES notation for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The canonical SMILES for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is N#CC1CCCN1C(=O)CNCCC1(c2nn[nH]n2)c2cc(C(N)=O)sc2CCc2sc(C(N)=O)cc21.

What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

The InChIKey is YPIATAWRQOFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3S2/c24-10-12-2-1-7-32(12)19(33)11-27-6-5-23(22-28-30-31-29-22)13-8-17(20(25)34)36-15(13)3-4-16-14(23)9-18(37-16)21(26)35/h8-9,12,27H,1-7,11H2,(H2,25,34)(H2,26,35)(H,28,29,30,31).

What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide?

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide has a molecular weight of 539.65 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5,12-dicarboxamide is sourced from PubChem (CID 70647624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).