5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C83H110N4O22S — CID 161167056

About 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 161167056) has the molecular formula C83H110N4O22S and a molecular weight of 1547.87 g/mol. Its IUPAC name is 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 161167056
• Molecular Formula: C83H110N4O22S
• Molecular Weight: 1547.87 g/mol
• Exact Mass: 1546.73
• IUPAC Name: 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)Cc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C83H110N4O22S/c1-83(2,3)77(91)59-87-74-17-8-7-16-73(74)86(64-13-5-4-6-14-64)58-63(81(87)94)55-67(90)52-60-11-9-12-62(51-60)80(93)85-26-28-98-30-32-100-34-36-102-38-40-104-42-44-106-46-48-108-50-49-107-47-45-105-43-41-103-39-37-101-35-33-99-31-29-97-27-24-78(92)84-25-10-15-68(110)53-61-18-21-69(72(54-61)82(95)96)79-70-22-19-65(88)56-75(70)109-76-57-66(89)20-23-71(76)79/h7-9,11-12,16-23,51,54,56-57,63-64,88H,4-6,10,13-15,24-50,52-53,55,58-59H2,1-3H3,(H,84,92)(H,85,93)(H,95,96)/t63-/m1/s1
• InChIKey: DTOSZMYPSJTJDR-AFLCPGBUSA-N
• XLogP: 9.72
• TPSA: 314.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 55
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.87
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 161167056) is 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)Cc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC(=S)Cc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is DTOSZMYPSJTJDR-AFLCPGBUSA-N. The full InChI is InChI=1S/C83H110N4O22S/c1-83(2,3)77(91)59-87-74-17-8-7-16-73(74)86(64-13-5-4-6-14-64)58-63(81(87)94)55-67(90)52-60-11-9-12-62(51-60)80(93)85-26-28-98-30-32-100-34-36-102-38-40-104-42-44-106-46-48-108-50-49-107-47-45-105-43-41-103-39-37-101-35-33-99-31-29-97-27-24-78(92)84-25-10-15-68(110)53-61-18-21-69(72(54-61)82(95)96)79-70-22-19-65(88)56-75(70)109-76-57-66(89)20-23-71(76)79/h7-9,11-12,16-23,51,54,56-57,63-64,88H,4-6,10,13-15,24-50,52-53,55,58-59H2,1-3H3,(H,84,92)(H,85,93)(H,95,96)/t63-/m1/s1.

What are the key properties of 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1547.87 g/mol, XLogP of 9.72, 55 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161167056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).