methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

C38H42F6N6O12 — CID 155519092

About methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155519092) 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-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155519092
• Molecular Formula: C38H42F6N6O12
• Molecular Weight: 888.77 g/mol
• Exact Mass: 888.28
• IUPAC Name: methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C(=O)OC)cc34)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40N6O8.2C2HF3O2/c1-47-33(45)21-7-9-27-23(17-21)25(19-39-27)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-10-8-22(18-24(26)28)34(46)48-2;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)
• InChIKey: ZFCLYNDZBRQNGX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 275.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.77
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155519092) is methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C(=O)OC)cc34)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-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZFCLYNDZBRQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8.2C2HF3O2/c1-47-33(45)21-7-9-27-23(17-21)25(19-39-27)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-10-8-22(18-24(26)28)34(46)48-2;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-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?

methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-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-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155519092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).