Basic information
- CAS
60830-75-3- Standard SMILES
C[C@H]1O[C@H](Oc2ccc(/C=C/C(=O)NCCCNCCCCN)cc2)[C@H](N=C(N)N)[C@@H](O)[C@@H]1NC(=O)N[C@H]1OC[C@@H](O[C@@H]2OC[C@H]3OC(=O)N[C@@H]3[C@H]2NC(N)=O)[C@H](O)[C@H]1NC(N)=O- InChIKey
JFKMOESWBQOEER-UHFFFAOYSA-N- Molecular formula
- C37H59N13O13
- Average molar mass
- 893.9 g/mol
- Monoisotopic mass
- 893.43552899
Overview
LL-BMgamma2 is a member of cinnamamides.
Names & identifiers
- Preferred name
- Cinodine II
- IUPAC
- (E)-3-[4-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5R)-5-[[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy]-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]-N-[3-(4-aminobutylamino)propyl]prop-2-enamide
- English name
- Cinodine II
- Molecular formula
- C37H59N13O13
- Molecular weight
- 893.95
Names & synonyms
Cinodine II60830-75-33P9D2455VP(E)-3-[4-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5R)-5-[[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy]-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]-N-[3-(4-aminobutylamino)propyl]prop-2-enamide(E)-3-(4-((2R,3R,4S,5S,6R)-5-(((2S,3R,4R,5R)-5-(((3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-1,3a,4,6,7,7a-hexahydropyrano(4,3-d)(1,3)oxazol-6-yl)oxy)-3-(carbamoylamino)-4-hydroxyoxan-2-yl)carbamoylamino)-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl)oxyphenyl)-N-(3-(4-aminobutylamino)propyl)prop-2-enamideCinodine Gamma (Sub 2)RefChem:1081899LL-BMgamma2UNII-3P9D2455VPLL-BM123 gamma, (Z)-Antibiotic LL-BM123 gamma, (Z)-LL-BM123 gamma, (E)-
Show more names
Cinodine γ2Cinodine II (9CI)
NIOSH/CB9438000LL-BM123|A2CHEBI:218220CINODINE .GAMMA.(SUB 2)ANTIBIOTIC BM-123.GAMMA.2Antibiotic LL-BM123 gamma, (E)-(E)-N-(3-((4-aminobutyl)amino)propyl)-3-(4-(((2R,3R,4S,5S,6R)-3-guanidino-4-hydroxy-5-(3-((2S,3R,4R,5R)-4-hydroxy-5-(((3aS,6S,7R,7aR)-2-oxo-7-ureidohexahydro-2H-pyrano[4,3-d]oxazol-6-yl)oxy)-3-ureidotetrahydro-2H-pyran-2-yl)ureido)-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylamideHY-136954
Properties
Computed structural properties
- XLogP
- -5.3
- Topological polar surface area
- 408 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 19
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,600
Physicochemical properties
- Density
- 1.707 · 1.707±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.68 · 10.680±0.60(predicted)
- FDA UNII
- 3 P9D2455VP · 3P9D2455VP
Chemistry & industry
Applications
UsesLL-BM123γ2 is an antibacterial agent which is active against a variety of microorganisms. LL-BM123γ2 can be used for antibacterial research[1].
Related reactions
0 records
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Compound notes
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