Basic information
- Standard SMILES
CC(=O)SCCCN(C)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C- InChIKey
CKGTVZYCTVHPHW-UHFFFAOYSA-N- Molecular formula
- C34H44N10O7S
- Average molar mass
- 736.8 g/mol
- Monoisotopic mass
- 736.31151495
Names & identifiers
- Preferred name
- S-3-(4-(4-(4-(4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-N, 1-dimethyl-1H-pyrrole-2-carboxamido)propyl ethanethioate
- IUPAC
- S-[3-[methyl-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl] ethanethioate
Names & synonyms
SCHEMBL13224106CKGTVZYCTVHPHW-UHFFFAOYSA-NS-3-(4-(4-(4-(4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-N, 1-dimethyl-1H-pyrrole-2-carboxamido)propyl ethanethioates-3-(4-(4-(4-(4-(tert-butoxycarbonylamino)-1-methyl-1h-pyrrole-2-carboxamido)-1-methyl-1h-imidazole-2-carboxamido)-1-methyl-1h-pyrrole-2-carboxamido)-n,1-dimethyl-1h-pyrrole-2-carboxamido)propyl ethanethioate
Database identifiers
- PubChem CID
- 59440243
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 15
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
4 records
Compound notes
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