[4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C72H84N6O17 — CID 165053534

About [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 165053534) has the molecular formula C72H84N6O17 and a molecular weight of 1305.49 g/mol. Its IUPAC name is [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 165053534
• Molecular Formula: C72H84N6O17
• Molecular Weight: 1305.49 g/mol
• Exact Mass: 1304.59
• IUPAC Name: [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)C(C)NC(=O)[C@H](CC(=O)CNC(=O)CCC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc4CC[C@H]3C2)cc1
• InChI: InChI=1S/C72H84N6O17/c1-43(2)54(34-52(80)39-73-64(82)23-20-51(79)11-8-7-9-28-75-65(83)24-25-66(75)84)67(85)74-44(3)59(81)31-45-12-14-46(15-13-45)41-95-71(89)78-57-37-63(61(92-6)36-56(57)69(87)77-42-72(26-27-72)38-58(77)70(78)88)94-30-10-29-93-62-33-48-16-19-50-32-49(47-17-21-53(90-4)22-18-47)40-76(50)68(86)55(48)35-60(62)91-5/h12-15,17-18,21-22,24-25,33,35-37,40,43-44,50,54,58,70,88H,7-11,16,19-20,23,26-32,34,38-39,41-42H2,1-6H3,(H,73,82)(H,74,85)/t44?,50-,54+,58-,70?/m0/s1
• InChIKey: ZKMLABFRNKSRFE-ACAQVNPUSA-N
• XLogP: 8.03
• TPSA: 283.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.49
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 165053534) is [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(CC(=O)C(C)NC(=O)[C@H](CC(=O)CNC(=O)CCC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc4CC[C@H]3C2)cc1.

What is the InChIKey of [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is ZKMLABFRNKSRFE-ACAQVNPUSA-N. The full InChI is InChI=1S/C72H84N6O17/c1-43(2)54(34-52(80)39-73-64(82)23-20-51(79)11-8-7-9-28-75-65(83)24-25-66(75)84)67(85)74-44(3)59(81)31-45-12-14-46(15-13-45)41-95-71(89)78-57-37-63(61(92-6)36-56(57)69(87)77-42-72(26-27-72)38-58(77)70(78)88)94-30-10-29-93-62-33-48-16-19-50-32-49(47-17-21-53(90-4)22-18-47)40-76(50)68(86)55(48)35-60(62)91-5/h12-15,17-18,21-22,24-25,33,35-37,40,43-44,50,54,58,70,88H,7-11,16,19-20,23,26-32,34,38-39,41-42H2,1-6H3,(H,73,82)(H,74,85)/t44?,50-,54+,58-,70?/m0/s1.

What are the key properties of [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1305.49 g/mol, XLogP of 8.03, 31 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 165053534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).