[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C79H92N12O18 — CID 159670986

About [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159670986) has the molecular formula C79H92N12O18 and a molecular weight of 1497.67 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159670986
• Molecular Formula: C79H92N12O18
• Molecular Weight: 1497.67 g/mol
• Exact Mass: 1496.67
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C79H92N12O18/c1-45(2)58(38-57(93)21-26-106-28-29-107-27-22-80-69(96)20-24-89-71(98)32-48(5)75(89)101)73(99)81-49(6)65(94)34-51-13-15-52(16-14-51)44-109-79(105)91-61-39-67(47(4)31-59(61)76(102)90-40-46(3)30-64(90)78(91)104)108-25-11-12-70(97)83-68-43-87(10)72(84-68)66(95)35-53-33-62(85(8)41-53)74(100)82-56-37-63(86(9)42-56)77(103)88-23-19-55-36-54(50(7)92)17-18-60(55)88/h13-19,23,31,33,36-37,39,41-43,45,48-49,58,64,78,104H,3,11-12,20-22,24-30,32,34-35,38,40,44H2,1-2,4-10H3,(H,80,96)(H,81,99)(H,82,100)(H,83,97)/t48?,49-,58-,64-,78?/m0/s1
• InChIKey: MTZNYOZVXJQOBT-HPKCKCDUSA-N
• XLogP: 7.14
• TPSA: 369.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.67
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159670986) is [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is MTZNYOZVXJQOBT-HPKCKCDUSA-N. The full InChI is InChI=1S/C79H92N12O18/c1-45(2)58(38-57(93)21-26-106-28-29-107-27-22-80-69(96)20-24-89-71(98)32-48(5)75(89)101)73(99)81-49(6)65(94)34-51-13-15-52(16-14-51)44-109-79(105)91-61-39-67(47(4)31-59(61)76(102)90-40-46(3)30-64(90)78(91)104)108-25-11-12-70(97)83-68-43-87(10)72(84-68)66(95)35-53-33-62(85(8)41-53)74(100)82-56-37-63(86(9)42-56)77(103)88-23-19-55-36-54(50(7)92)17-18-60(55)88/h13-19,23,31,33,36-37,39,41-43,45,48-49,58,64,78,104H,3,11-12,20-22,24-30,32,34-35,38,40,44H2,1-2,4-10H3,(H,80,96)(H,81,99)(H,82,100)(H,83,97)/t48?,49-,58-,64-,78?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1497.67 g/mol, XLogP of 7.14, 35 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159670986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).