Basic information
- CAS
99781-72-3- Standard SMILES
O=C1CSC[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N1- InChIKey
RNWWSUSCMPZMOH-OTWHNJEPSA-N- Molecular formula
- C23H30N4O4S
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.19877662
Overview
molecular structure given in first source
Names & identifiers
- Preferred name
- Cyclo(glycyl-prolyl-psi(CH2S)-glycyl-phenylalanyl-prolyl)
- IUPAC
- (6S,12R,18S)-12-benzyl-16-thia-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14-tetrone
- English name
- cyclo(glycyl-prolyl-psi(CH2S)-glycyl-phenylalanyl-prolyl)
- Molecular formula
- C23H30N4O4S
- Molecular weight
- 458.57
Names & synonyms
Cyclo(GP-p(CH2S)-gfp)99781-72-3Cyclo(gly-pro-psi(CH2S)-gly-phe-pro)Cyclo(glycyl-prolyl-psi(CH2S)-glycyl-phenylalanyl-prolyl)RefChem:129276DTXSID60912473(6R,11aS,19aS)-6-Benzyl-8,19-dihydroxy-2,3,6,9,11a,12,13,14,17,19a-decahydro-5H,11H-dipyrrolo[2,1-c:2',1'-i][1,4,7,10,13]thiatetraazacyclopentadecine-5,16(1H)-dione6-Benzyl-8,19-dihydroxy-2,3,6,9,11a,12,13,14,17,19a-decahydro-5H,11H-dipyrrolo[2,1-c:2',1'-i][1,4,7,10,13]thiatetraazacyclopentadecine-5,16(1H)-dionecycloGly>5H,11H-Dipyrrolo[2,1-c:2',1'-i][1,4,7,10,13]thiatetraazacyclopentadecine-5,8,16,19(9H)-tetrone, dodecahydro-6-(phenylmethyl)-, [6R-(6R*,11aS*,19aS*)]- (9CI)
Database identifiers
- CAS
99781-72-3- PubChem CID
- 192255
- DTXSID
DTXSID60912473
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 727
Physicochemical properties
- Boiling point
- 827.9 · 827.9±65.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 13.54 · 13.54±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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