(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid

C129H137N15O29 — CID 159076325

About (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid

(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid (PubChem CID 159076325) has the molecular formula C129H137N15O29 and a molecular weight of 2361.59 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid
• PubChem CID: 159076325
• Molecular Formula: C129H137N15O29
• Molecular Weight: 2361.59 g/mol
• Exact Mass: 2359.97
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.C[C@H](N)C(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C56H56N6O10.C42H39N5O6.C14H16N2O6.C14H19NO5.C3H7NO2/c1-34-24-45-47(57-30-41-26-39(33-61(41)55(45)67)37-12-16-44(69-3)17-13-37)28-49(34)71-21-8-22-72-51-29-48-46(27-50(51)70-4)56(68)62-32-38(25-42(62)31-58-48)36-10-14-40(15-11-36)59-54(66)35(2)23-43(63)9-6-5-7-20-60-52(64)18-19-53(60)65;1-25-15-34-36(44-21-31-17-29(24-46(31)41(34)48)27-7-11-33(50-2)12-8-27)19-38(25)52-13-4-14-53-40-20-37-35(18-39(40)51-3)42(49)47-23-28(16-32(47)22-45-37)26-5-9-30(43)10-6-26;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-10(14(19)20)9-11(16)5-3-2-4-8-15-12(17)6-7-13(15)18;1-2(4)3(5)6/h10-19,24,27-33,35,41-42H,5-9,20-23,25-26H2,1-4H3,(H,59,66);5-12,15,18-24,31-32H,4,13-14,16-17,43H2,1-3H3;5-6H,1-4,7-9H2;6-7,10H,2-5,8-9H2,1H3,(H,19,20);2H,4H2,1H3,(H,5,6)/t35-,41+,42+;31-,32-;;10-;2-/m10.10/s1
• InChIKey: KAHIYMDSKXOUAX-YDNWYASHSA-N
• XLogP: 16.86
• TPSA: 570.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.59
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid?

The IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid (CID 159076325) is (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid is COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.C[C@H](N)C(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid?

The InChIKey is KAHIYMDSKXOUAX-YDNWYASHSA-N. The full InChI is InChI=1S/C56H56N6O10.C42H39N5O6.C14H16N2O6.C14H19NO5.C3H7NO2/c1-34-24-45-47(57-30-41-26-39(33-61(41)55(45)67)37-12-16-44(69-3)17-13-37)28-49(34)71-21-8-22-72-51-29-48-46(27-50(51)70-4)56(68)62-32-38(25-42(62)31-58-48)36-10-14-40(15-11-36)59-54(66)35(2)23-43(63)9-6-5-7-20-60-52(64)18-19-53(60)65;1-25-15-34-36(44-21-31-17-29(24-46(31)41(34)48)27-7-11-33(50-2)12-8-27)19-38(25)52-13-4-14-53-40-20-37-35(18-39(40)51-3)42(49)47-23-28(16-32(47)22-45-37)26-5-9-30(43)10-6-26;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-10(14(19)20)9-11(16)5-3-2-4-8-15-12(17)6-7-13(15)18;1-2(4)3(5)6/h10-19,24,27-33,35,41-42H,5-9,20-23,25-26H2,1-4H3,(H,59,66);5-12,15,18-24,31-32H,4,13-14,16-17,43H2,1-3H3;5-6H,1-4,7-9H2;6-7,10H,2-5,8-9H2,1H3,(H,19,20);2H,4H2,1H3,(H,5,6)/t35-,41+,42+;31-,32-;;10-;2-/m10.10/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid?

(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid has a molecular weight of 2361.59 g/mol, XLogP of 16.86, 47 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(2R)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-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]phenyl]-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanamide;(2S)-2-aminopropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoic acid is sourced from PubChem (CID 159076325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).