PMX-205 acetateProduct ingredient for PMX-205
- Name
- PMX-205 acetate
- Drug Entry
- PMX-205
- Accession Number
- DBSALT003374
- Structure
Structure for PMX-205 acetate (DBSALT003374)
- Synonyms
- HYDROCINNAMATE-(ORN-PRO-DCHA-TRP-ARG)(CH3COO) / HYDROCINNAMATE-(ORN-PRO-DCHA-TRP-ARG)ACETATE / Hydrocinnamate-[Orn-Pro-dCha-Trp-Arg](CH3COO) / L-ARGININE, N2-(1-OXO-3-PHENYLPROPYL)-L-ORNITHYL-L-PROLYL-3-CYCLOHEXYL-D-ALANYL-L-TRYPTOPHYL-, (5->1)-LACTAM ACETATE
- UNII
- 7P258240O5
- CAS Number
- Not Available
- Weight
- Average: 899.107
Monoisotopic: 898.506509125 - Chemical Formula
- C47H66N10O8
- InChI Key
- VGEBCKZIZDXNOW-QMRDNQKISA-N
- InChI
- InChI=1S/C45H62N10O6.C2H4O2/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33;1-2(3)4/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49);1H3,(H,3,4)/t34-,35-,36?,37-,38-;/m0./s1
- IUPAC Name
- N-[(3R,6S,9S,15S,20aS)-9-(3-carbamimidamidopropyl)-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide; acetic acid
- SMILES
- CC(O)=O.[H][C@@]12CCCN1C(=O)[C@H](CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@@H](CC1CCCCC1)NC2=O)NC(=O)CCC1=CC=CC=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.56 Chemaxon pKa (Strongest Acidic) 10.78 Chemaxon pKa (Strongest Basic) 11.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 243.5 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 240.46 m3·mol-1 Chemaxon Polarizability 90.84 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon