tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C50H57N5O14 — CID 160597475

About tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 160597475) has the molecular formula C50H57N5O14 and a molecular weight of 952.03 g/mol. Its IUPAC name is tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 160597475
• Molecular Formula: C50H57N5O14
• Molecular Weight: 952.03 g/mol
• Exact Mass: 951.39
• IUPAC Name: tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)OCc3cc4c(n3C)C(=O)C=C(OC)C4=O)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C50H57N5O14/c1-26-15-35-46(60)54(48(62)68-25-29-18-32-42(51(29)7)37(56)22-41(65-9)43(32)57)33-20-38(28(3)17-30(33)44(58)52(35)23-26)66-13-11-10-12-14-67-40-21-34-31(19-39(40)64-8)45(59)53-24-27(2)16-36(53)47(61)55(34)49(63)69-50(4,5)6/h17-22,35-36,46-47,60-61H,1-2,10-16,23-25H2,3-9H3/t35-,36-,46?,47?/m0/s1
• InChIKey: HHSMRBPPEOKGKE-LMXMNHOLSA-N
• XLogP: 5.97
• TPSA: 216.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 160597475) is tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)OCc3cc4c(n3C)C(=O)C=C(OC)C4=O)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OC(C)(C)C)c(C)cc3C(=O)N2C1.

What is the InChIKey of tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HHSMRBPPEOKGKE-LMXMNHOLSA-N. The full InChI is InChI=1S/C50H57N5O14/c1-26-15-35-46(60)54(48(62)68-25-29-18-32-42(51(29)7)37(56)22-41(65-9)43(32)57)33-20-38(28(3)17-30(33)44(58)52(35)23-26)66-13-11-10-12-14-67-40-21-34-31(19-39(40)64-8)45(59)53-24-27(2)16-36(53)47(61)55(34)49(63)69-50(4,5)6/h17-22,35-36,46-47,60-61H,1-2,10-16,23-25H2,3-9H3/t35-,36-,46?,47?/m0/s1.

What are the key properties of tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 952.03 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[(5-methoxy-1-methyl-4,7-dioxoindol-2-yl)methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 160597475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).