(2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C62H64N8O11 — CID 89398344

About (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 89398344) has the molecular formula C62H64N8O11 and a molecular weight of 1097.24 g/mol. Its IUPAC name is (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 89398344
• Molecular Formula: C62H64N8O11
• Molecular Weight: 1097.24 g/mol
• Exact Mass: 1096.47
• IUPAC Name: (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H]8CCCN8C(=O)[C@@H]8CCCN8C(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C62H64N8O11/c1-38-28-47-49(63-34-44-30-42(37-69(44)60(47)75)40-15-19-46(78-2)20-16-40)32-53(38)80-26-9-27-81-55-33-50-48(31-54(55)79-3)61(76)70-36-41(29-45(70)35-64-50)39-13-17-43(18-14-39)65-59(74)51-10-7-25-67(51)62(77)52-11-8-24-66(52)56(71)12-5-4-6-23-68-57(72)21-22-58(68)73/h13-22,28,31-37,44-45,51-52H,4-12,23-27,29-30H2,1-3H3,(H,65,74)/t44-,45-,51-,52-/m0/s1
• InChIKey: ZAWUVSRJOQKXSY-SACWFXGZSA-N
• XLogP: 8.21
• TPSA: 209.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.24
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
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 (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 89398344) is (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H]8CCCN8C(=O)[C@@H]8CCCN8C(=O)CCCCCN8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is ZAWUVSRJOQKXSY-SACWFXGZSA-N. The full InChI is InChI=1S/C62H64N8O11/c1-38-28-47-49(63-34-44-30-42(37-69(44)60(47)75)40-15-19-46(78-2)20-16-40)32-53(38)80-26-9-27-81-55-33-50-48(31-54(55)79-3)61(76)70-36-41(29-45(70)35-64-50)39-13-17-43(18-14-39)65-59(74)51-10-7-25-67(51)62(77)52-11-8-24-66(52)56(71)12-5-4-6-23-68-57(72)21-22-58(68)73/h13-22,28,31-37,44-45,51-52H,4-12,23-27,29-30H2,1-3H3,(H,65,74)/t44-,45-,51-,52-/m0/s1.

What are the key properties of (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1097.24 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-1-[(2S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89398344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).