(3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)

C52H51N13O4S3 — CID 159825231

About (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)

(3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride) (PubChem CID 159825231) has the molecular formula C52H51N13O4S3 and a molecular weight of 1022.28 g/mol. Its IUPAC name is (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride).

Molecular Properties

• Compound Name: (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)
• PubChem CID: 159825231
• Molecular Formula: C52H51N13O4S3
• Molecular Weight: 1022.28 g/mol
• Exact Mass: 1021.35
• IUPAC Name: (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)
• SMILES: N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(N=[N+]=[N-])cc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.[H][3H].[H][3H]
• InChI: InChI=1S/C27H24N8O2S.C25H23N5O2S2.2H2/c28-14-21-6-11-27-22(12-21)16-35(38(36,37)26-9-7-23(8-10-26)32-33-29)25(13-20-4-2-1-3-5-20)18-34(27)17-24-15-30-19-31-24;26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;;/h1-12,15,19,25H,13,16-18H2,(H,30,31);1-11,14,18,23H,12,15-17H2,(H,27,28);2*1H/t25-;23-;;/m11../s1/i;;2*1+2
• InChIKey: NMTFLHJHRSKDHE-HLFVVFAHSA-N
• XLogP: 9.70
• TPSA: 234.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.28
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)?

The IUPAC name of (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride) (CID 159825231) is (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride).

What is the SMILES notation for (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)?

The canonical SMILES for (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride) is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(N=[N+]=[N-])cc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.[H][3H].[H][3H].

What is the InChIKey of (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)?

The InChIKey is NMTFLHJHRSKDHE-HLFVVFAHSA-N. The full InChI is InChI=1S/C27H24N8O2S.C25H23N5O2S2.2H2/c28-14-21-6-11-27-22(12-21)16-35(38(36,37)26-9-7-23(8-10-26)32-33-29)25(13-20-4-2-1-3-5-20)18-34(27)17-24-15-30-19-31-24;26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;;/h1-12,15,19,25H,13,16-18H2,(H,30,31);1-11,14,18,23H,12,15-17H2,(H,27,28);2*1H/t25-;23-;;/m11../s1/i;;2*1+2.

What are the key properties of (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride)?

(3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride) has a molecular weight of 1022.28 g/mol, XLogP of 9.70, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-azidophenyl)sulfonyl-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;bis(tritium monohydride) is sourced from PubChem (CID 159825231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).