dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium — IUPAC name, SMILES, InChIKey & properties

Name: dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium

dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium (PubChem CID 23553619) has the molecular formula C46H60N17O8+ and a molecular weight of 979.10 g/mol. Its IUPAC name is dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium.

Molecular Properties

Compound Name	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium
PubChem CID	23553619
Molecular Formula	C46H60N17O8+
Molecular Weight	979.10 g/mol
Exact Mass	978.48
IUPAC Name	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium
SMILES	Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n1
InChI	InChI=1S/C46H59N17O8/c1-57(2)17-10-14-47-37(64)12-15-50-42(67)33-20-29(24-60(33)5)52-44(69)35-22-31(26-62(35)7)54-46(71)40-56-36(27-63(40)8)55-38(65)11-9-13-49-41(66)32-19-28(23-59(32)4)51-43(68)34-21-30(25-61(34)6)53-45(70)39-48-16-18-58(39)3/h16,18-27H,9-15,17H2,1-8H3,(H,47,64)(H,49,66)(H,50,67)(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,65)/p+1
InChIKey	QHSYXJLROURZAL-UHFFFAOYSA-O
XLogP	0.44
TPSA	292.60 Å²
H-Bond Donors	9
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.10
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium?

The IUPAC name of dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium (CID 23553619) is dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium?

The canonical SMILES for dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium is Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(C)c3)n(C)c2)n1.

What is the InChIKey of dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium?

The InChIKey is QHSYXJLROURZAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H59N17O8/c1-57(2)17-10-14-47-37(64)12-15-50-42(67)33-20-29(24-60(33)5)52-44(69)35-22-31(26-62(35)7)54-46(71)40-56-36(27-63(40)8)55-38(65)11-9-13-49-41(66)32-19-28(23-59(32)4)51-43(68)34-21-30(25-61(34)6)53-45(70)39-48-16-18-58(39)3/h16,18-27H,9-15,17H2,1-8H3,(H,47,64)(H,49,66)(H,50,67)(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,65)/p+1.

What are the key properties of dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium?

Where does this data come from?

All data for dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium is sourced from PubChem (CID 23553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).