2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide

C24H26N8O2S2 — CID 71000185

IUPAC2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide
SMILESC[C@@H](CC1(c2nn[nH]n2)c2ccsc2CCc2cc(C(N)=O)sc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C24H26N8O2S2/c1-12(27-11-20(33)32-15(10-25)6-14-7-17(14)32)9-24(23-28-30-31-29-23)16-4-5-35-18(16)3-2-13-8-19(22(26)34)36-21(13)24/h4-5,8,12,14-15,17,27H,2-3,6-7,9,11H2,1H3,(H2,26,34)(H,28,29,30,31)/t12-,14+,15?,17-,24?/m0/s1
InChIKeyIXZRTNNAVRNPBL-NXLONZGASA-N
MW522.66 g/mol
LogP1.74
Rot. Bonds7

About 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide

2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide (PubChem CID 71000185) has the molecular formula C24H26N8O2S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide
PubChem CID71000185
Molecular FormulaC24H26N8O2S2
Molecular Weight522.66 g/mol
Exact Mass522.16
IUPAC Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide
SMILESC[C@@H](CC1(c2nn[nH]n2)c2ccsc2CCc2cc(C(N)=O)sc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C24H26N8O2S2/c1-12(27-11-20(33)32-15(10-25)6-14-7-17(14)32)9-24(23-28-30-31-29-23)16-4-5-35-18(16)3-2-13-8-19(22(26)34)36-21(13)24/h4-5,8,12,14-15,17,27H,2-3,6-7,9,11H2,1H3,(H2,26,34)(H,28,29,30,31)/t12-,14+,15?,17-,24?/m0/s1
InChIKeyIXZRTNNAVRNPBL-NXLONZGASA-N
XLogP1.74
TPSA153.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide (CID 71000185) is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide is C[C@@H](CC1(c2nn[nH]n2)c2ccsc2CCc2cc(C(N)=O)sc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide?
The InChIKey is IXZRTNNAVRNPBL-NXLONZGASA-N. The full InChI is InChI=1S/C24H26N8O2S2/c1-12(27-11-20(33)32-15(10-25)6-14-7-17(14)32)9-24(23-28-30-31-29-23)16-4-5-35-18(16)3-2-13-8-19(22(26)34)36-21(13)24/h4-5,8,12,14-15,17,27H,2-3,6-7,9,11H2,1H3,(H2,26,34)(H,28,29,30,31)/t12-,14+,15?,17-,24?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide?
2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5-carboxamide is sourced from PubChem (CID 71000185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).