(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(8-quinolylsulfonyl)piperazine-2-carboxamide
Basic information
- Standard SMILES
CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O- InChIKey
VBXNXLBIEHWXSR-VVRVXINASA-N- Molecular formula
- C39H47N5O6S
- Average molar mass
- 713.9 g/mol
- Monoisotopic mass
- 713.32470541
Names & identifiers
- Preferred name
- (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(8-quinolylsulfonyl)piperazine-2-carboxamide
- IUPAC
- (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide
Names & synonyms
DTXSID301026137(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(8-quinolylsulfonyl)piperazine-2-carboxamide(2S)a1a[(2S,4R)a4aBenzyla2ahydroxya4a{[(1S,2R)a2a hydroxya2,3adihydroa1Haindena1ayl]carbamoyl}butyl]aNa tertabutyla4a(quinolinea8asulfonyl)piperazinea2a carboxamide5-[2(S)-[(1,1-Dimethylethyl)aminocarbonyl]-4-(8-quinolinylsulfonyl)-1-piperazinyl]-4(S)-hydroxy-N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-(phenylmethyl)pentanamide
Database identifiers
- PubChem CID
- 456033
- DTXSID
DTXSID301026137- Nikkaji
- J626.218J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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