[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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

C91H118N14O26 — CID 169050490

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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 169050490) has the molecular formula C91H118N14O26 and a molecular weight of 1824.02 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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: 169050490
• Molecular Formula: C91H118N14O26
• Molecular Weight: 1824.02 g/mol
• Exact Mass: 1822.83
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc1)N(C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C91H118N14O26/c1-50(2)78(98-74(108)26-34-126-36-28-92-72(106)24-30-100-76(110)40-54(7)84(100)116)82(114)94-56(9)80(112)96-60-20-16-58(17-21-60)48-130-90(122)104-64-44-70(68(124-11)42-62(64)86(118)102-46-52(5)38-66(102)88(104)120)128-32-14-13-15-33-129-71-45-65-63(43-69(71)125-12)87(119)103-47-53(6)39-67(103)89(121)105(65)91(123)131-49-59-18-22-61(23-19-59)97-81(113)57(10)95-83(115)79(51(3)4)99-75(109)27-35-127-37-29-93-73(107)25-31-101-77(111)41-55(8)85(101)117/h16-23,42-47,50-51,54-57,66-67,78-79,88-89,120-121H,13-15,24-41,48-49H2,1-12H3,(H,92,106)(H,93,107)(H,94,114)(H,95,115)(H,96,112)(H,97,113)(H,98,108)(H,99,109)/t54?,55?,56-,57-,66-,67-,78-,79-,88-,89-/m0/s1
• InChIKey: RSUCKIKSUXDUTQ-BPKMLBPESA-N
• XLogP: 5.30
• TPSA: 503.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.02
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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 169050490) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc1)N(C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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 RSUCKIKSUXDUTQ-BPKMLBPESA-N. The full InChI is InChI=1S/C91H118N14O26/c1-50(2)78(98-74(108)26-34-126-36-28-92-72(106)24-30-100-76(110)40-54(7)84(100)116)82(114)94-56(9)80(112)96-60-20-16-58(17-21-60)48-130-90(122)104-64-44-70(68(124-11)42-62(64)86(118)102-46-52(5)38-66(102)88(104)120)128-32-14-13-15-33-129-71-45-65-63(43-69(71)125-12)87(119)103-47-53(6)39-67(103)89(121)105(65)91(123)131-49-59-18-22-61(23-19-59)97-81(113)57(10)95-83(115)79(51(3)4)99-75(109)27-35-127-37-29-93-73(107)25-31-101-77(111)41-55(8)85(101)117/h16-23,42-47,50-51,54-57,66-67,78-79,88-89,120-121H,13-15,24-41,48-49H2,1-12H3,(H,92,106)(H,93,107)(H,94,114)(H,95,115)(H,96,112)(H,97,113)(H,98,108)(H,99,109)/t54?,55?,56-,57-,66-,67-,78-,79-,88-,89-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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 1824.02 g/mol, XLogP of 5.30, 44 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[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 169050490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).