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

C24H28N8O2S2 — CID 58253763

IUPAC2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide
SMILESCN(C)C(=O)c1cc2c(s1)CCc1sccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)c1nn[nH]n1
InChIInChI=1S/C24H28N8O2S2/c1-31(2)22(34)20-12-17-19(36-20)6-5-18-16(7-11-35-18)24(17,23-27-29-30-28-23)8-9-26-14-21(33)32-10-3-4-15(32)13-25/h7,11-12,15,26H,3-6,8-10,14H2,1-2H3,(H,27,28,29,30)/t15-,24?/m0/s1
InChIKeyZEZYBJNAFFTVRS-FZADBTJQSA-N
MW524.68 g/mol
LogP1.95
Rot. Bonds7

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

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide (PubChem CID 58253763) has the molecular formula C24H28N8O2S2 and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide
PubChem CID58253763
Molecular FormulaC24H28N8O2S2
Molecular Weight524.68 g/mol
Exact Mass524.18
IUPAC Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide
SMILESCN(C)C(=O)c1cc2c(s1)CCc1sccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)c1nn[nH]n1
InChIInChI=1S/C24H28N8O2S2/c1-31(2)22(34)20-12-17-19(36-20)6-5-18-16(7-11-35-18)24(17,23-27-29-30-28-23)8-9-26-14-21(33)32-10-3-4-15(32)13-25/h7,11-12,15,26H,3-6,8-10,14H2,1-2H3,(H,27,28,29,30)/t15-,24?/m0/s1
InChIKeyZEZYBJNAFFTVRS-FZADBTJQSA-N
XLogP1.95
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?
The IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide (CID 58253763) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide.
What is the SMILES notation for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?
The canonical SMILES for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide is CN(C)C(=O)c1cc2c(s1)CCc1sccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)c1nn[nH]n1.
What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?
The InChIKey is ZEZYBJNAFFTVRS-FZADBTJQSA-N. The full InChI is InChI=1S/C24H28N8O2S2/c1-31(2)22(34)20-12-17-19(36-20)6-5-18-16(7-11-35-18)24(17,23-27-29-30-28-23)8-9-26-14-21(33)32-10-3-4-15(32)13-25/h7,11-12,15,26H,3-6,8-10,14H2,1-2H3,(H,27,28,29,30)/t15-,24?/m0/s1.
What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide has a molecular weight of 524.68 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide is sourced from PubChem (CID 58253763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).