Unii-B4M8O45G9V
Basic information
- CAS
1059477-95-0- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)C(=O)O)C(=O)O)cs1)C(C)C- InChIKey
QCQJJEGKYZWNPO-DRGNVCQDSA-N- Molecular formula
- C111H167N23O45S3
- Average molar mass
- 2,639.8 g/mol
- Monoisotopic mass
- 2,638.0648538
Names & identifiers
- Preferred name
- Unii-B4M8O45G9V
- IUPAC
- (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
Names & synonyms
UNII-B4M8O45G9VB4M8O45G9VEC-05431059477-95-0
Database identifiers
- CAS
1059477-95-0- PubChem CID
- 72941978
Properties
Computed structural properties
- XLogP
- -11
- Topological polar surface area
- 1,160 Ų
- Hydrogen bond donors
- 37
- Hydrogen bond acceptors
- 53
- Rotatable bonds
- 85
- Heavy atoms
- 182
- Formal charge
- 0
- Complexity
- 5,550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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