2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C42H42F3N9O9S — CID 173193779

About 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 173193779) has the molecular formula C42H42F3N9O9S and a molecular weight of 905.91 g/mol. Its IUPAC name is 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 173193779
• Molecular Formula: C42H42F3N9O9S
• Molecular Weight: 905.91 g/mol
• Exact Mass: 905.28
• IUPAC Name: 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCCCCCNC(=O)c1ccc(NN=Cc3ccccc3S(=O)(=O)O)nc1)C(=O)C(CC(=O)OC(=O)C(F)(F)F)N2
• InChI: InChI=1S/C42H42F3N9O9S/c1-53(25-36-50-31-11-5-6-12-32(31)51-36)39(57)26-14-16-30-29(20-26)24-54(40(58)33(49-30)21-37(55)63-41(59)42(43,44)45)19-9-3-2-8-18-46-38(56)28-15-17-35(47-22-28)52-48-23-27-10-4-7-13-34(27)64(60,61)62/h4-7,10-17,20,22-23,33,49H,2-3,8-9,18-19,21,24-25H2,1H3,(H,46,56)(H,47,52)(H,50,51)(H,60,61,62)
• InChIKey: DRJPIIJHPFLEJO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 245.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 173193779) is 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCCCCCNC(=O)c1ccc(NN=Cc3ccccc3S(=O)(=O)O)nc1)C(=O)C(CC(=O)OC(=O)C(F)(F)F)N2.

What is the InChIKey of 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is DRJPIIJHPFLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N9O9S/c1-53(25-36-50-31-11-5-6-12-32(31)51-36)39(57)26-14-16-30-29(20-26)24-54(40(58)33(49-30)21-37(55)63-41(59)42(43,44)45)19-9-3-2-8-18-46-38(56)28-15-17-35(47-22-28)52-48-23-27-10-4-7-13-34(27)64(60,61)62/h4-7,10-17,20,22-23,33,49H,2-3,8-9,18-19,21,24-25H2,1H3,(H,46,56)(H,47,52)(H,50,51)(H,60,61,62).

What are the key properties of 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 905.91 g/mol, XLogP of 5.06, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 173193779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).