[4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C65H75N9O15 — CID 155107134

About [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 155107134) has the molecular formula C65H75N9O15 and a molecular weight of 1222.36 g/mol. Its IUPAC name is [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 155107134
• Molecular Formula: C65H75N9O15
• Molecular Weight: 1222.36 g/mol
• Exact Mass: 1221.54
• IUPAC Name: [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCCN3C(=O)C=C(Oc4ccc(N)cc4)C3=O)C(C)C)cc1)N=C[C@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C65H75N9O15/c1-37(2)58(70-56(75)14-10-8-11-23-71-57(76)32-55(64(71)82)89-45-21-17-42(66)18-22-45)60(78)68-40(5)59(77)69-43-19-15-41(16-20-43)36-88-65(83)74-49-31-54(52(85-7)29-47(49)62(80)73-35-39(4)27-50(73)63(74)81)87-25-13-9-12-24-86-53-30-48-46(28-51(53)84-6)61(79)72-34-38(3)26-44(72)33-67-48/h15-22,28-35,37,40,44,50,58,63,81H,8-14,23-27,36,66H2,1-7H3,(H,68,78)(H,69,77)(H,70,75)/t40?,44-,50?,58?,63?/m1/s1
• InChIKey: YQRKODKHGJVOBU-DDROCFDNSA-N
• XLogP: 7.82
• TPSA: 299.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.36
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 155107134) is [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCCN3C(=O)C=C(Oc4ccc(N)cc4)C3=O)C(C)C)cc1)N=C[C@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is YQRKODKHGJVOBU-DDROCFDNSA-N. The full InChI is InChI=1S/C65H75N9O15/c1-37(2)58(70-56(75)14-10-8-11-23-71-57(76)32-55(64(71)82)89-45-21-17-42(66)18-22-45)60(78)68-40(5)59(77)69-43-19-15-41(16-20-43)36-88-65(83)74-49-31-54(52(85-7)29-47(49)62(80)73-35-39(4)27-50(73)63(74)81)87-25-13-9-12-24-86-53-30-48-46(28-51(53)84-6)61(79)72-34-38(3)26-44(72)33-67-48/h15-22,28-35,37,40,44,50,58,63,81H,8-14,23-27,36,66H2,1-7H3,(H,68,78)(H,69,77)(H,70,75)/t40?,44-,50?,58?,63?/m1/s1.

What are the key properties of [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1222.36 g/mol, XLogP of 7.82, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[6-[3-(4-aminophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 155107134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).