[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C56H66N6O13S — CID 162303248

About [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 162303248) has the molecular formula C56H66N6O13S and a molecular weight of 1063.24 g/mol. Its IUPAC name is [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 162303248
• Molecular Formula: C56H66N6O13S
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.44
• IUPAC Name: [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC(C)=C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NCC(=O)CCOCCCC(=O)CCN3C(=O)CC(SC)C3=O)cc1)N=C[C@@H]1C=C(C)CN1C2=O
• InChI: InChI=1S/C56H66N6O13S/c1-34-22-39-29-58-44-26-49(48(71-4)25-42(44)52(66)60(39)31-34)74-20-8-6-7-19-73-47-27-45-43(24-36(47)3)53(67)61-32-35(2)23-46(61)54(68)62(45)56(70)75-33-37-11-13-38(14-12-37)57-30-41(64)16-21-72-18-9-10-40(63)15-17-59-51(65)28-50(76-5)55(59)69/h11-14,22-27,29,39,46,50,54,57,68H,6-10,15-21,28,30-33H2,1-5H3/t39-,46-,50?,54-/m0/s1
• InChIKey: XBZFAZDAFWOLFU-XRTBGVPESA-N
• XLogP: 6.98
• TPSA: 223.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 162303248) is [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC(C)=C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NCC(=O)CCOCCCC(=O)CCN3C(=O)CC(SC)C3=O)cc1)N=C[C@@H]1C=C(C)CN1C2=O.

What is the InChIKey of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is XBZFAZDAFWOLFU-XRTBGVPESA-N. The full InChI is InChI=1S/C56H66N6O13S/c1-34-22-39-29-58-44-26-49(48(71-4)25-42(44)52(66)60(39)31-34)74-20-8-6-7-19-73-47-27-45-43(24-36(47)3)53(67)61-32-35(2)23-46(61)54(68)62(45)56(70)75-33-37-11-13-38(14-12-37)57-30-41(64)16-21-72-18-9-10-40(63)15-17-59-51(65)28-50(76-5)55(59)69/h11-14,22-27,29,39,46,50,54,57,68H,6-10,15-21,28,30-33H2,1-5H3/t39-,46-,50?,54-/m0/s1.

What are the key properties of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1063.24 g/mol, XLogP of 6.98, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 162303248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).