IPY

IMIDAZOLE-PYRROLE POLYAMIDE

Created:	1999-07-08
Last modified:	2021-03-01

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2 entries where IPY is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	89
Chiral Atom Count	0
Bond Count	92
Aromatic Bond Count	20

2D diagram of IPY

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Chemical Component Summary
Name	IMIDAZOLE-PYRROLE POLYAMIDE
Synonyms	IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
Systematic Name (OpenEye OEToolkits)	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium
Formula	C₃₁ H₄₂ N₁₁ O₅
Molecular Weight	648.736
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C
SMILES	CACTVS	3.341	Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C
SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C
Canonical SMILES	CACTVS	3.341	Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C
InChI	InChI	1.03	InChI=1S/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)/p+1
InChIKey	InChI	1.03	NCFLEKZHRQALKT-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	4636048

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