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

C40H38N6O8S — CID 153017993

IUPACmethyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2s1
InChIInChI=1S/C40H38N6O8S/c1-45-22-26(18-31(45)38(49)44-25-10-11-34-24(15-25)17-35(55-34)39(50)41-13-12-37(48)53-3)43-36(47)9-6-14-54-33-20-29-28(19-32(33)52-2)40(51)46-27(21-42-29)16-23-7-4-5-8-30(23)46/h4-5,7-8,10-11,15,17-22,27H,6,9,12-14,16H2,1-3H3,(H,41,50)(H,43,47)(H,44,49)/t27-/m0/s1
InChIKeyVBJGVIKNCMQFOA-MHZLTWQESA-N
MW762.84 g/mol
LogP5.88
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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate (PubChem CID 153017993) has the molecular formula C40H38N6O8S and a molecular weight of 762.84 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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
PubChem CID153017993
Molecular FormulaC40H38N6O8S
Molecular Weight762.84 g/mol
Exact Mass762.25
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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2s1
InChIInChI=1S/C40H38N6O8S/c1-45-22-26(18-31(45)38(49)44-25-10-11-34-24(15-25)17-35(55-34)39(50)41-13-12-37(48)53-3)43-36(47)9-6-14-54-33-20-29-28(19-32(33)52-2)40(51)46-27(21-42-29)16-23-7-4-5-8-30(23)46/h4-5,7-8,10-11,15,17-22,27H,6,9,12-14,16H2,1-3H3,(H,41,50)(H,43,47)(H,44,49)/t27-/m0/s1
InChIKeyVBJGVIKNCMQFOA-MHZLTWQESA-N
XLogP5.88
TPSA169.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.84
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate (CID 153017993) 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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)ccc2s1.
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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate?
The InChIKey is VBJGVIKNCMQFOA-MHZLTWQESA-N. The full InChI is InChI=1S/C40H38N6O8S/c1-45-22-26(18-31(45)38(49)44-25-10-11-34-24(15-25)17-35(55-34)39(50)41-13-12-37(48)53-3)43-36(47)9-6-14-54-33-20-29-28(19-32(33)52-2)40(51)46-27(21-42-29)16-23-7-4-5-8-30(23)46/h4-5,7-8,10-11,15,17-22,27H,6,9,12-14,16H2,1-3H3,(H,41,50)(H,43,47)(H,44,49)/t27-/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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate has a molecular weight of 762.84 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 153017993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).