[4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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

C59H69N9O14 — CID 158973458

About [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 158973458) has the molecular formula C59H69N9O14 and a molecular weight of 1128.25 g/mol. Its IUPAC name is [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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: 158973458
• Molecular Formula: C59H69N9O14
• Molecular Weight: 1128.25 g/mol
• Exact Mass: 1127.50
• IUPAC Name: [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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(cc1C)C(=O)N1C=C(C)C[C@H]1C=N3)N(C(=O)OCc1ccc(CNC(C)C(=O)N[C@H](C(=O)NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C59H69N9O14/c1-33(2)53(55(74)63-50(70)29-62-49(69)17-18-65-51(71)15-16-52(65)72)64-54(73)37(6)60-27-38-11-13-39(14-12-38)32-82-59(78)68-44-26-48(47(79-7)24-42(44)57(76)67-31-35(4)22-45(67)58(68)77)81-20-10-8-9-19-80-46-25-43-41(23-36(46)5)56(75)66-30-34(3)21-40(66)28-61-43/h11-16,23-26,28,30-31,33,37,40,45,53,58,60,77H,8-10,17-22,27,29,32H2,1-7H3,(H,62,69)(H,64,73)(H,63,70,74)/t37?,40-,45-,53-,58-/m0/s1
• InChIKey: ULBRYOPVISSQLO-RSHQYGQJSA-N
• XLogP: 4.75
• TPSA: 284.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.25
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 158973458) is [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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(cc1C)C(=O)N1C=C(C)C[C@H]1C=N3)N(C(=O)OCc1ccc(CNC(C)C(=O)N[C@H](C(=O)NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 ULBRYOPVISSQLO-RSHQYGQJSA-N. The full InChI is InChI=1S/C59H69N9O14/c1-33(2)53(55(74)63-50(70)29-62-49(69)17-18-65-51(71)15-16-52(65)72)64-54(73)37(6)60-27-38-11-13-39(14-12-38)32-82-59(78)68-44-26-48(47(79-7)24-42(44)57(76)67-31-35(4)22-45(67)58(68)77)81-20-10-8-9-19-80-46-25-43-41(23-36(46)5)56(75)66-30-34(3)21-40(66)28-61-43/h11-16,23-26,28,30-31,33,37,40,45,53,58,60,77H,8-10,17-22,27,29,32H2,1-7H3,(H,62,69)(H,64,73)(H,63,70,74)/t37?,40-,45-,53-,58-/m0/s1.

What are the key properties of [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 1128.25 g/mol, XLogP of 4.75, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 158973458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).