N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C61H64N8O11 — CID 53491735

About N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 53491735) has the molecular formula C61H64N8O11 and a molecular weight of 1085.23 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 53491735
• Molecular Formula: C61H64N8O11
• Molecular Weight: 1085.23 g/mol
• Exact Mass: 1084.47
• IUPAC Name: N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(/C=C/c3ccccc3)=CN1C2=O
• InChI: InChI=1S/C61H64N8O11/c1-37(2)57(66-54(70)15-10-7-11-24-67-55(71)22-23-56(67)72)59(74)64-38(3)58(73)65-43-20-18-41(19-21-43)42-28-45-34-63-49-32-53(51(78-5)30-47(49)61(76)69(45)36-42)80-26-12-25-79-52-31-48-46(29-50(52)77-4)60(75)68-35-40(27-44(68)33-62-48)17-16-39-13-8-6-9-14-39/h6,8-9,13-14,16-23,29-38,44-45,57H,7,10-12,15,24-28H2,1-5H3,(H,64,74)(H,65,73)(H,66,70)/b17-16+/t38?,44-,45-,57-/m0/s1
• InChIKey: SPNSFZLTPWRTPJ-YRQDRWBLSA-N
• XLogP: 8.12
• TPSA: 226.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.23
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 53491735) is N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(/C=C/c3ccccc3)=CN1C2=O.

What is the InChIKey of N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is SPNSFZLTPWRTPJ-YRQDRWBLSA-N. The full InChI is InChI=1S/C61H64N8O11/c1-37(2)57(66-54(70)15-10-7-11-24-67-55(71)22-23-56(67)72)59(74)64-38(3)58(73)65-43-20-18-41(19-21-43)42-28-45-34-63-49-32-53(51(78-5)30-47(49)61(76)69(45)36-42)80-26-12-25-79-52-31-48-46(29-50(52)77-4)60(75)68-35-40(27-44(68)33-62-48)17-16-39-13-8-6-9-14-39/h6,8-9,13-14,16-23,29-38,44-45,57H,7,10-12,15,24-28H2,1-5H3,(H,64,74)(H,65,73)(H,66,70)/b17-16+/t38?,44-,45-,57-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1085.23 g/mol, XLogP of 8.12, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 53491735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).