Cnc8nna62B
Basic information
- CAS
1194864-18-0- Standard SMILES
CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)C(=O)OCc2ccccc2)c1- InChIKey
XIBUXLQPDPBDCO-QHCPKHFHSA-N- Molecular formula
- C27H26Cl2N2O5S
- Average molar mass
- 561.5 g/mol
- Monoisotopic mass
- 560.0939485
Names & identifiers
- Preferred name
- Cnc8nna62B
- IUPAC
- benzyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate
Names & synonyms
1194864-18-0CNC8NNA62BSCHEMBL13588337Benzyl (S)-2-[[(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)carbonyl]amino]-3-[3-(methylsulfonyl)phenyl]propanoateL-Phenylalanine, N-[(5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl]-3-(methylsulfonyl)-, phenylmethyl esterN-[(5,7-Dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl]-3-(methylsulfonyl)-L-phenylalanine phenylmethyl ester
Database identifiers
- CAS
1194864-18-0- PubChem CID
- 44514647
- UNII
- CNC8NNA62B
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 892
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Compound notes
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