N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide

C60H62Br2N8O12 — CID 134593123

About N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 134593123) has the molecular formula C60H62Br2N8O12 and a molecular weight of 1247.01 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 134593123
• Molecular Formula: C60H62Br2N8O12
• Molecular Weight: 1247.01 g/mol
• Exact Mass: 1244.29
• IUPAC Name: N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H](C)NC(=O)C(NC(=O)CCCCCN8C(=O)C(Br)=C(Br)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=CC3C2)cc1
• InChI: InChI=1S/C60H62Br2N8O12/c1-33(2)54(67-51(71)11-8-7-9-20-68-59(76)52(61)53(62)60(68)77)56(73)65-34(3)55(72)66-39-16-12-35(13-17-39)37-23-40-29-63-45-27-49(47(79-5)25-43(45)57(74)69(40)31-37)81-21-10-22-82-50-28-46-44(26-48(50)80-6)58(75)70-32-38(24-41(70)30-64-46)36-14-18-42(78-4)19-15-36/h12-19,25-34,40-41,54H,7-11,20-24H2,1-6H3,(H,65,73)(H,66,72)(H,67,71)/t34-,40+,41?,54?/m1/s1
• InChIKey: RRXDYBPYGXCLCK-PPCOIXBGSA-N
• XLogP: 9.02
• TPSA: 236.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.01
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide (CID 134593123) is N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H](C)NC(=O)C(NC(=O)CCCCCN8C(=O)C(Br)=C(Br)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=CC3C2)cc1.

What is the InChIKey of N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is RRXDYBPYGXCLCK-PPCOIXBGSA-N. The full InChI is InChI=1S/C60H62Br2N8O12/c1-33(2)54(67-51(71)11-8-7-9-20-68-59(76)52(61)53(62)60(68)77)56(73)65-34(3)55(72)66-39-16-12-35(13-17-39)37-23-40-29-63-45-27-49(47(79-5)25-43(45)57(74)69(40)31-37)81-21-10-22-82-50-28-46-44(26-48(50)80-6)58(75)70-32-38(24-41(70)30-64-46)36-14-18-42(78-4)19-15-36/h12-19,25-34,40-41,54H,7-11,20-24H2,1-6H3,(H,65,73)(H,66,72)(H,67,71)/t34-,40+,41?,54?/m1/s1.

What are the key properties of N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide?

N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1247.01 g/mol, XLogP of 9.02, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 134593123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).