(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid

C108H110N12O19 — CID 158429710

About (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid

(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 158429710) has the molecular formula C108H110N12O19 and a molecular weight of 1880.13 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
• PubChem CID: 158429710
• Molecular Formula: C108H110N12O19
• Molecular Weight: 1880.13 g/mol
• Exact Mass: 1878.80
• IUPAC Name: (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCCCOc5cc6c(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(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.O=C(O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C54H54N6O9.C44H43N5O6.C10H13NO4/c1-34-24-43-45(55-30-40-26-38(33-59(40)53(43)64)36-13-17-42(66-2)18-14-36)28-47(34)68-22-8-5-9-23-69-49-29-46-44(27-48(49)67-3)54(65)60-32-37(25-41(60)31-56-46)35-11-15-39(16-12-35)57-50(61)10-6-4-7-21-58-51(62)19-20-52(58)63;1-27-17-36-38(46-23-33-19-31(26-48(33)43(36)50)29-9-13-35(52-2)14-10-29)21-40(27)54-15-5-4-6-16-55-42-22-39-37(20-41(42)53-3)44(51)49-25-30(18-34(49)24-47-39)28-7-11-32(45)12-8-28;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h11-20,24,27-33,40-41H,4-10,21-23,25-26H2,1-3H3,(H,57,61);7-14,17,20-26,33-34H,4-6,15-16,18-19,45H2,1-3H3;5-6H,1-4,7H2,(H,14,15)/t40-,41-;33-,34-;/m00./s1
• InChIKey: HBMVCUXDIGGRHY-SUNZBUMYSA-N
• XLogP: 17.73
• TPSA: 371.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.13
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The IUPAC name of (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid (CID 158429710) is (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid is COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCCCOc5cc6c(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(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.O=C(O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The InChIKey is HBMVCUXDIGGRHY-SUNZBUMYSA-N. The full InChI is InChI=1S/C54H54N6O9.C44H43N5O6.C10H13NO4/c1-34-24-43-45(55-30-40-26-38(33-59(40)53(43)64)36-13-17-42(66-2)18-14-36)28-47(34)68-22-8-5-9-23-69-49-29-46-44(27-48(49)67-3)54(65)60-32-37(25-41(60)31-56-46)35-11-15-39(16-12-35)57-50(61)10-6-4-7-21-58-51(62)19-20-52(58)63;1-27-17-36-38(46-23-33-19-31(26-48(33)43(36)50)29-9-13-35(52-2)14-10-29)21-40(27)54-15-5-4-6-16-55-42-22-39-37(20-41(42)53-3)44(51)49-25-30(18-34(49)24-47-39)28-7-11-32(45)12-8-28;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h11-20,24,27-33,40-41H,4-10,21-23,25-26H2,1-3H3,(H,57,61);7-14,17,20-26,33-34H,4-6,15-16,18-19,45H2,1-3H3;5-6H,1-4,7H2,(H,14,15)/t40-,41-;33-,34-;/m00./s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 1880.13 g/mol, XLogP of 17.73, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;N-[4-[(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;6-(2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 158429710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).