methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate

C39H37N7O9 — CID 155429674

IUPACmethyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2o1
InChIInChI=1S/C39H37N7O9/c1-45-21-33(44-36(45)38(50)42-24-10-11-29-23(15-24)17-32(55-29)37(49)40-13-12-35(48)53-3)43-34(47)9-6-14-54-31-19-27-26(18-30(31)52-2)39(51)46-25(20-41-27)16-22-7-4-5-8-28(22)46/h4-5,7-8,10-11,15,17-21,25H,6,9,12-14,16H2,1-3H3,(H,40,49)(H,42,50)(H,43,47)/t25-/m0/s1
InChIKeyIZJLDBVZZHDIED-VWLOTQADSA-N
MW747.76 g/mol
LogP4.81
Rot. Bonds13

About methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate

methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 155429674) has the molecular formula C39H37N7O9 and a molecular weight of 747.76 g/mol. Its IUPAC name is methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
PubChem CID155429674
Molecular FormulaC39H37N7O9
Molecular Weight747.76 g/mol
Exact Mass747.27
IUPAC Namemethyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2o1
InChIInChI=1S/C39H37N7O9/c1-45-21-33(44-36(45)38(50)42-24-10-11-29-23(15-24)17-32(55-29)37(49)40-13-12-35(48)53-3)43-34(47)9-6-14-54-31-19-27-26(18-30(31)52-2)39(51)46-25(20-41-27)16-22-7-4-5-8-28(22)46/h4-5,7-8,10-11,15,17-21,25H,6,9,12-14,16H2,1-3H3,(H,40,49)(H,42,50)(H,43,47)/t25-/m0/s1
InChIKeyIZJLDBVZZHDIED-VWLOTQADSA-N
XLogP4.81
TPSA195.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.76
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate (CID 155429674) is methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2o1.
What is the InChIKey of methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The InChIKey is IZJLDBVZZHDIED-VWLOTQADSA-N. The full InChI is InChI=1S/C39H37N7O9/c1-45-21-33(44-36(45)38(50)42-24-10-11-29-23(15-24)17-32(55-29)37(49)40-13-12-35(48)53-3)43-34(47)9-6-14-54-31-19-27-26(18-30(31)52-2)39(51)46-25(20-41-27)16-22-7-4-5-8-28(22)46/h4-5,7-8,10-11,15,17-21,25H,6,9,12-14,16H2,1-3H3,(H,40,49)(H,42,50)(H,43,47)/t25-/m0/s1.
What are the key properties of methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 747.76 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 155429674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).