2-[[5-[[5-[[5-[3-(Dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]benzoic acid

HCID 393044

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Basic information

CAS: 213462-23-8
Standard SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccccc4C(=O)O)cn3C)cn2C)cn1C
InChIKey: HXDVAKMECZKKPA-UHFFFAOYSA-N
Molecular formula: C31H36N8O6
Average molar mass: 616.7 g/mol
Monoisotopic mass: 616.2757809

Names & identifiers

Preferred name: 2-[[5-[[5-[[5-[3-(Dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]benzoic acid
IUPAC: 2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid

Names & synonyms

NSC694322CHEMBL293656DTXSID901098538NSC-6943222-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]benzoic acid213462-23-82-[[[5-[[[5-[[[5-[[[3-(Dimethylamino)propyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]benzoic acid2N-{1-Methyl-2-[1-methyl-2-(1-methyl-2-carboxamido(3-dimethylaminopropyl)-4-pyrrole)-carboxamido-4-pyrrole]carboxamido-4-pyrrolyl}-2-carboxy benzamide

Database identifiers

CAS: 213462-23-8
PubChem CID: 393044
DTXSID: DTXSID901098538
ChEMBL: CHEMBL293656
Nikkaji: J1.408.771K

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 172 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 12
Heavy atoms: 45
Formal charge: 0
Complexity: 1,090

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