3-Butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Basic information
- CAS
90965-62-1- Standard SMILES
CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)C2CCCN2C1=O- InChIKey
HHNFORCFJOVQNF-UHFFFAOYSA-N- Molecular formula
- C31H44N4O7
- Average molar mass
- 584.7 g/mol
- Monoisotopic mass
- 584.32099976
Names & identifiers
- Preferred name
- 3-Butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
- IUPAC
- 3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
- English name
- Cyclo(Aoe-D-Tyr(Me)-Ile-Pro-)
- Molecular formula
- C31H44N4O7
- Molecular weight
- 584.70366
Names & synonyms
90965-62-1Cyl 1SCHEMBL9753631DTXSID409200319-(Butan-2-yl)-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-[6-(oxiran-2-yl)-6-oxohexyl]-6,9,12,13,14,14a-hexahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-10(3H)-oneCyl-1Cyclo(Aoe-D-Tyr(Me)-Ile-Pro-)Cyclo[L-Ile-L-Pro-6-[2-[(S)-oxiranyl]-2-oxoethyl]-L-Nle-O-methyl-D-Tyr-]Cyclo[L-Ile-L-Pro-[(S)-8-oxo-2-amino*-8-[(S)-oxiranyl]octanoyl]-O-(methyl)-D-Tyr-]Cyclo[(aS,2S)-a-amino-h-oxo-2-oxiraneoctanoyl-O-methyl-D-tyrosyl-L-isoleucyl-L-prolyl]
Database identifiers
- CAS
90965-62-1- PubChem CID
- 185059
- DTXSID
DTXSID40920031
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 982
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Compound notes
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