[4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C57H66N6O11S — CID 58473150

About [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58473150) has the molecular formula C57H66N6O11S and a molecular weight of 1043.25 g/mol. Its IUPAC name is [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 58473150
• Molecular Formula: C57H66N6O11S
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.45
• IUPAC Name: [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NCC(=O)CCCCCN5C(=O)CC(SC)C5=O)cc4)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C57H66N6O11S/c1-6-14-38-25-41-31-59-45-28-50(49(71-4)27-43(45)53(66)61(41)33-38)73-23-13-9-12-22-72-48-29-46-44(24-36(48)3)54(67)62-34-39(15-7-2)26-47(62)55(68)63(46)57(70)74-35-37-17-19-40(20-18-37)58-32-42(64)16-10-8-11-21-60-52(65)30-51(75-5)56(60)69/h6-7,14-15,17-20,24,27-29,31,33-34,41,47,51,55,58,68H,8-13,16,21-23,25-26,30,32,35H2,1-5H3/b14-6+,15-7+/t41-,47-,51?,55-/m0/s1
• InChIKey: JCSNHBKNWIQHGW-WDNJXKBTSA-N
• XLogP: 9.20
• TPSA: 196.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58473150) is [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NCC(=O)CCCCCN5C(=O)CC(SC)C5=O)cc4)cc3N=C[C@@H]2C1.

What is the InChIKey of [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is JCSNHBKNWIQHGW-WDNJXKBTSA-N. The full InChI is InChI=1S/C57H66N6O11S/c1-6-14-38-25-41-31-59-45-28-50(49(71-4)27-43(45)53(66)61(41)33-38)73-23-13-9-12-22-72-48-29-46-44(24-36(48)3)54(67)62-34-39(15-7-2)26-47(62)55(68)63(46)57(70)74-35-37-17-19-40(20-18-37)58-32-42(64)16-10-8-11-21-60-52(65)30-51(75-5)56(60)69/h6-7,14-15,17-20,24,27-29,31,33-34,41,47,51,55,58,68H,8-13,16,21-23,25-26,30,32,35H2,1-5H3/b14-6+,15-7+/t41-,47-,51?,55-/m0/s1.

What are the key properties of [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1043.25 g/mol, XLogP of 9.20, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).