[4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58473167) has the molecular formula C55H66N6O13 and a molecular weight of 1019.16 g/mol. Its IUPAC name is [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name	[4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID	58473167
Molecular Formula	C55H66N6O13
Molecular Weight	1019.16 g/mol
Exact Mass	1018.47
IUPAC Name	[4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-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)C=CC3=O)cc1)N=C[C@@H]1CC(C)CN1C2=O
InChI	InChI=1S/C55H66N6O13/c1-34-23-39-29-57-44-27-49(48(70-4)26-42(44)52(66)59(39)31-34)73-21-7-5-6-20-72-47-28-45-43(25-36(47)3)53(67)60-32-35(2)24-46(60)54(68)61(45)55(69)74-33-37-10-12-38(13-11-37)56-30-41(63)17-22-71-19-8-9-40(62)16-18-58-50(64)14-15-51(58)65/h10-15,25-29,34-35,39,46,54,56,68H,5-9,16-24,30-33H2,1-4H3/t34?,35?,39-,46-,54-/m0/s1
InChIKey	QZPJQBASYMTICB-NLVOAYFSSA-N
XLogP	6.58
TPSA	223.22 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.16
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58473167) is [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-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)C=CC3=O)cc1)N=C[C@@H]1CC(C)CN1C2=O.

What is the InChIKey of [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is QZPJQBASYMTICB-NLVOAYFSSA-N. The full InChI is InChI=1S/C55H66N6O13/c1-34-23-39-29-57-44-27-49(48(70-4)26-42(44)52(66)59(39)31-34)73-21-7-5-6-20-72-47-28-45-43(25-36(47)3)53(67)60-32-35(2)24-46(60)54(68)61(45)55(69)74-33-37-10-12-38(13-11-37)56-30-41(63)17-22-71-19-8-9-40(62)16-18-58-50(64)14-15-51(58)65/h10-15,25-29,34-35,39,46,54,56,68H,5-9,16-24,30-33H2,1-4H3/t34?,35?,39-,46-,54-/m0/s1.

What are the key properties of [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

Where does this data come from?

All data for [4-[[4-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58473167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).