N(alpha)-(1-adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinal
Basic information
- CAS
97143-05-0- Standard SMILES
CC(NC(=O)C(CCCCNC(=O)c1ccc(C(=O)O)cc1)NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(C=O)C(C)C- InChIKey
HHBPTDLSSJJCKV-UHFFFAOYSA-N- Molecular formula
- C32H46N4O8S
- Average molar mass
- 646.8 g/mol
- Monoisotopic mass
- 646.30363561
Names & identifiers
- Preferred name
- N(alpha)-(1-adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinal
- IUPAC
- 4-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
- English name
- N(alpha)-(1-adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinal
- Molecular formula
- C32H46N4O8S
- Molecular weight
- 646.8
Names & synonyms
Ascb-lys-ala-val97143-05-0N(alpha)-(1-Adamantanesulfonyl)-N(epsilon)-(4-carboxybenzoyl)lysyl-alanyl-valinalRo-31-3537RefChem:160794Ro 31-35374-[[5-(1-adamantylsulfonylamino)-6-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acidDTXSID709141054-({6-Hydroxy-6-({1-hydroxy-1-[(3-methyl-1-oxobutan-2-yl)imino]propan-2-yl}imino)-5-[(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)amino]hexyl}carbamoyl)benzoic acid4-{[6-Hydroxy-6-({1-hydroxy-1-[(3-methyl-1-oxobutan-2-yl)imino]propan-2-yl}imino)-5-(tricyclo[3.3.1.1~3,7~]decane-1-sulfonamido)hexyl]carbamoyl}benzoic acidL-Alaninamide, N6-(4-carboxybenzoyl)-N2-(tricyclo(3.3.1.1(3,7))dec-1-ylsulfonyl)-L-lysyl-N-((1S)-1-formyl-2-methylpropyl)-L-Alaninamide, N6-(4-carboxybenzoyl)-N2-(tricyclo(3.3.1.1(3,7))dec-1-ylsulfonyl)-L-lysyl-N-(1-formyl-2-methylpropyl)-, (S)-
Database identifiers
- CAS
97143-05-0
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 16
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Density
- 1.317 · 1.317±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.861 · 3.861±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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