methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C27H27F3N8O6 — CID 122551362

IUPACmethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C(F)(F)F)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C27H27F3N8O6/c1-35-11-15(32-24(41)20-8-17(13-37(20)3)34-26(43)27(28,29)30)6-18(35)22(39)31-14-7-19(36(2)10-14)23(40)33-16-9-21(25(42)44-5)38(4)12-16/h6-13H,1-5H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43)
InChIKeyHSZVCBLOVQFEQK-UHFFFAOYSA-N
MW616.56 g/mol
LogP3.08
Rot. Bonds8

About methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 122551362) has the molecular formula C27H27F3N8O6 and a molecular weight of 616.56 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID122551362
Molecular FormulaC27H27F3N8O6
Molecular Weight616.56 g/mol
Exact Mass616.20
IUPAC Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C(F)(F)F)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C27H27F3N8O6/c1-35-11-15(32-24(41)20-8-17(13-37(20)3)34-26(43)27(28,29)30)6-18(35)22(39)31-14-7-19(36(2)10-14)23(40)33-16-9-21(25(42)44-5)38(4)12-16/h6-13H,1-5H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43)
InChIKeyHSZVCBLOVQFEQK-UHFFFAOYSA-N
XLogP3.08
TPSA162.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 122551362) is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C(F)(F)F)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is HSZVCBLOVQFEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O6/c1-35-11-15(32-24(41)20-8-17(13-37(20)3)34-26(43)27(28,29)30)6-18(35)22(39)31-14-7-19(36(2)10-14)23(40)33-16-9-21(25(42)44-5)38(4)12-16/h6-13H,1-5H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43).
What are the key properties of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 616.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 122551362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).