CBP-501 acetateProduct ingredient for CBP-501
- Name
- CBP-501 acetate
- Drug Entry
- CBP-501
- Accession Number
- DBSALT003316
- Structure
Structure for CBP-501 acetate (DBSALT003316)
- Synonyms
- H-(D)P-Benzoylphenylalanyl-(D)Seryl-(D)Tryptophanyl-(D)Seryl-(D)Pentafluorophenylalanyl-(D)Cyclohexylalanyl-(D)Arginyl-(D)Arginyl-(D)Arginyl-(D)Glutaminyl-(D)Arginyl-(D)Arginine Acetate Salt
- UNII
- 8HSP55450P
- CAS Number
- 1829512-40-4
- Weight
- Average: 1989.152
Monoisotopic: 1987.970493768 - Chemical Formula
- C88H126F5N29O19
- InChI Key
- GKMPTIBZVGZJDN-RJLNLWLESA-N
- InChI
- InChI=1S/C86H122F5N29O17.C2H4O2/c87-64-49(65(88)67(90)68(91)66(64)89)39-60(118-80(135)62(42-122)120-77(132)59(38-47-40-109-51-19-8-7-18-48(47)51)117-79(134)61(41-121)119-70(125)50(92)36-44-25-27-46(28-26-44)69(124)45-16-5-2-6-17-45)78(133)116-58(37-43-14-3-1-4-15-43)76(131)113-54(22-11-33-106-84(98)99)72(127)110-52(20-9-31-104-82(94)95)71(126)111-53(21-10-32-105-83(96)97)73(128)114-56(29-30-63(93)123)75(130)112-55(23-12-34-107-85(100)101)74(129)115-57(81(136)137)24-13-35-108-86(102)103;1-2(3)4/h2,5-8,16-19,25-28,40,43,50,52-62,109,121-122H,1,3-4,9-15,20-24,29-39,41-42,92H2,(H2,93,123)(H,110,127)(H,111,126)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,133)(H,117,134)(H,118,135)(H,119,125)(H,120,132)(H,136,137)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108);1H3,(H,3,4)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-;/m1./s1
- IUPAC Name
- (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-(4-benzoylphenyl)propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(2,3,4,5,6-pentafluorophenyl)propanamido]-3-cyclohexylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid; acetic acid
- SMILES
- CC(O)=O.N[C@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CO)C(=O)N[C@H](CC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
- External Links
- ChemSpider
- 64854238
- Predicted Properties
Property Value Source Water Solubility 0.0292 mg/mL ALOGPS logP -0.99 ALOGPS logP -7.1 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.47 Chemaxon pKa (Strongest Basic) 12.64 Chemaxon Physiological Charge 5 Chemaxon Hydrogen Acceptor Count 33 Chemaxon Hydrogen Donor Count 32 Chemaxon Polar Surface Area 809.33 Å2 Chemaxon Rotatable Bond Count 58 Chemaxon Refractivity 535.87 m3·mol-1 Chemaxon Polarizability 196.33 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