tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetate
Basic information
- CAS
129893-84-1- Standard SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C- InChIKey
UGWMRFXIOXUDPM-OUABENRGSA-N- Molecular formula
- C61H99N9O14
- Average molar mass
- 1,182.5 g/mol
- Monoisotopic mass
- 1,181.73114887
Names & identifiers
- Preferred name
- tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetate
- IUPAC
- tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetate
- English name
- SDZ 280 446
- Molecular formula
- C61H99N9O14
- Molecular weight
- 1182.49
Names & synonyms
Cyclo[N-methyl-L-.alpha.-aspartyl-N-methyl-L-isoleucyl-N-methyl-L-isoleucylglycyl-N-methyl-L-valyl-O-methyl-L-tyrosyl-(2S)-2-hydroxypropanoyl-(2S)-2-piperidinecarbonyl-N-methyl-L-valyl-L-valyl], 1,1-dimethylethyl estertert-butyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetate446Sdz 280SDZ 280 446Cyclo[N-methyl-L-α-aspartyl-N-methyl-L-isoleucyl-N-methyl-L-isoleucylglycyl-N-methyl-L-valyl-O-methyl-L-tyrosyl-(2S)-2-hydroxypropanoyl-(2S)-2-piperidinecarbonyl-N-methyl-L-valyl-L-valyl], 1,1-dimethylethyl ester
Database identifiers
- CAS
129893-84-1- PubChem CID
- 461372
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 84
- Formal charge
- 0
- Complexity
- 2,320
Physicochemical properties
- Melting point
- 146 · 146-148 °C
- Boiling point
- 1262 · 1262.0±65.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.70(Predicted)
- Sequence
- 7 · cyclo-[Pec-MeVal-Val-(-O-t.Bu-MeAsp)-Melle-Melle-Gly7-MeVal-(O-MeTyr)-Hpa
Chemistry & industry
Applications
UsesSDZ 280-446 is an orally active semisynthetic cyclic peptide lactone. SDZ 280-446 can be used in anticancer research[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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