methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)

C38H42F6N6O12 — CID 155533147

IUPACmethyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1ccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(C(=O)OC)ccc34)c[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O8.2C2HF3O2/c1-47-33(45)21-7-9-23-25(19-39-27(23)17-21)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-18-22(34(46)48-2)8-10-24(26)28;2*3-2(4,5)1(6)7/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7)
InChIKeyMCTAKVOOJYBNBT-UHFFFAOYSA-N
MW888.77 g/mol
LogP3.53
Rot. Bonds19

About methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155533147) has the molecular formula C38H42F6N6O12 and a molecular weight of 888.77 g/mol. Its IUPAC name is methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155533147
Molecular FormulaC38H42F6N6O12
Molecular Weight888.77 g/mol
Exact Mass888.28
IUPAC Namemethyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1ccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(C(=O)OC)ccc34)c[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O8.2C2HF3O2/c1-47-33(45)21-7-9-23-25(19-39-27(23)17-21)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-18-22(34(46)48-2)8-10-24(26)28;2*3-2(4,5)1(6)7/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7)
InChIKeyMCTAKVOOJYBNBT-UHFFFAOYSA-N
XLogP3.53
TPSA275.18 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.77
LogP ≤ 53.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155533147) is methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1ccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(C(=O)OC)ccc34)c[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MCTAKVOOJYBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8.2C2HF3O2/c1-47-33(45)21-7-9-23-25(19-39-27(23)17-21)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-18-22(34(46)48-2)8-10-24(26)28;2*3-2(4,5)1(6)7/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7).
What are the key properties of methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?
methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 888.77 g/mol, XLogP of 3.53, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155533147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).