Basic information
- CAS
85407-04-1- Standard SMILES
CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3CC)cn2CC)cc1C(=O)NCCC(=N)N- InChIKey
GGMQCKNGZWEJLW-UHFFFAOYSA-N- Molecular formula
- C25H33N9O4
- Average molar mass
- 523.6 g/mol
- Monoisotopic mass
- 523.26555057
Names & identifiers
- Preferred name
- 1,2,3-Trihomodistamycin A
- IUPAC
- N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-ethylpyrrol-3-yl]carbamoyl]-1-ethylpyrrol-3-yl]-1-ethyl-4-formamidopyrrole-2-carboxamide
Names & synonyms
1,2,3-Trihomodistamycin A85407-04-1DTXSID802346091H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-ethyl-1H-pyrrol-3-yl)-1-ethyl-4-(((1-ethyl-4-(formylamino)-1H-pyrrol-2-yl)carbonyl)amino)-N-(5-(((3-Amino-3-iminopropyl)amino)carbonyl)-1-ethyl-1H-pyrrol-3-yl)-1-ethyl-4-(((1-ethyl-4-(formylamino)-1H-pyrrol-2-yl)carbonyl)amino)-1H-pyrrole-2-carboxamideN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-ethylpyrrol-3-yl]carbamoyl]-1-ethylpyrrol-3-yl]-1-ethyl-4-formamidopyrrole-2-carboxamideN-(5-((5-((3-amino-3-iminopropyl)carbamoyl)-1-ethylpyrrol-3-yl)carbamoyl)-1-ethylpyrrol-3-yl)-1-ethyl-4-formamidopyrrole-2-carboxamideRefChem:71428DTXCID60157100CHEMBL1185694N-(3-Amino-3-iminopropyl)-1-ethyl-4-[1-ethyl-4-(1-ethyl-4-formamido-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido]-1H-pyrrole-2-carboxamide
Database identifiers
- CAS
85407-04-1- PubChem CID
- 174458
- DTXSID
DTXSID80234609- ChEMBL
CHEMBL1185694
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 872
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…