[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate

C46H50N6O16 — CID 129237550

IUPAC[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)NC5C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C5OC(C)=O)cc4c3)n(C)c1)N=CC1CCCN1C2=O
InChIInChI=1S/C46H50N6O16/c1-23(53)63-22-38-41(64-24(2)54)42(65-25(3)55)40(46(68-38)66-26(4)56)50-44(59)37-16-27-15-28(11-12-34(27)67-37)49-43(58)33-17-29(21-51(33)5)48-39(57)10-8-14-62-36-19-32-31(18-35(36)61-6)45(60)52-13-7-9-30(52)20-47-32/h11-12,15-21,30,38,40-42,46H,7-10,13-14,22H2,1-6H3,(H,48,57)(H,49,58)(H,50,59)
InChIKeyVJGXNQFWVBMMQH-UHFFFAOYSA-N
MW942.93 g/mol
LogP3.96
Rot. Bonds16

About [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate (PubChem CID 129237550) has the molecular formula C46H50N6O16 and a molecular weight of 942.93 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate
PubChem CID129237550
Molecular FormulaC46H50N6O16
Molecular Weight942.93 g/mol
Exact Mass942.33
IUPAC Name[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)NC5C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C5OC(C)=O)cc4c3)n(C)c1)N=CC1CCCN1C2=O
InChIInChI=1S/C46H50N6O16/c1-23(53)63-22-38-41(64-24(2)54)42(65-25(3)55)40(46(68-38)66-26(4)56)50-44(59)37-16-27-15-28(11-12-34(27)67-37)49-43(58)33-17-29(21-51(33)5)48-39(57)10-8-14-62-36-19-32-31(18-35(36)61-6)45(60)52-13-7-9-30(52)20-47-32/h11-12,15-21,30,38,40-42,46H,7-10,13-14,22H2,1-6H3,(H,48,57)(H,49,58)(H,50,59)
InChIKeyVJGXNQFWVBMMQH-UHFFFAOYSA-N
XLogP3.96
TPSA270.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.93
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate (CID 129237550) is [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)NC5C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C5OC(C)=O)cc4c3)n(C)c1)N=CC1CCCN1C2=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is VJGXNQFWVBMMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N6O16/c1-23(53)63-22-38-41(64-24(2)54)42(65-25(3)55)40(46(68-38)66-26(4)56)50-44(59)37-16-27-15-28(11-12-34(27)67-37)49-43(58)33-17-29(21-51(33)5)48-39(57)10-8-14-62-36-19-32-31(18-35(36)61-6)45(60)52-13-7-9-30(52)20-47-32/h11-12,15-21,30,38,40-42,46H,7-10,13-14,22H2,1-6H3,(H,48,57)(H,49,58)(H,50,59).
What are the key properties of [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 942.93 g/mol, XLogP of 3.96, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[[5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 129237550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).