Metabolite P3 semaglutide
- Name
- P3 semaglutide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 2702.193
Monoisotopic: 2700.510204037 - Chemical Formula
- C126H205N29O36
- InChI Key
- YWIDLFCVKYJAPY-LKQFHHDVSA-N
- InChI
- InChI=1S/C126H205N29O36/c1-12-78(8)109(123(185)143-81(11)112(174)151-95(68-83-69-137-85-39-31-30-38-84(83)85)119(181)152-93(66-76(4)5)120(182)154-108(77(6)7)122(184)150-87(42-35-57-136-126(130)131)114(176)138-70-100(160)145-86(41-34-56-135-125(128)129)113(175)140-72-107(170)171)155-121(183)94(67-82-36-26-25-27-37-82)153-118(180)91(49-54-106(168)169)149-117(179)88(148-111(173)80(10)141-110(172)79(9)142-116(178)90(46-50-96(127)156)146-101(161)71-139-115(177)89(48-53-105(166)167)144-99(159)51-45-75(2)3)40-32-33-55-132-102(162)73-190-64-63-189-61-59-134-103(163)74-191-65-62-188-60-58-133-97(157)52-47-92(124(186)187)147-98(158)43-28-23-21-19-17-15-13-14-16-18-20-22-24-29-44-104(164)165/h25-27,30-31,36-39,69,75-81,86-95,108-109,137H,12-24,28-29,32-35,40-68,70-74H2,1-11H3,(H2,127,156)(H,132,162)(H,133,157)(H,134,163)(H,138,176)(H,139,177)(H,140,175)(H,141,172)(H,142,178)(H,143,185)(H,144,159)(H,145,160)(H,146,161)(H,147,158)(H,148,173)(H,149,179)(H,150,184)(H,151,174)(H,152,181)(H,153,180)(H,154,182)(H,155,183)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,186,187)(H4,128,129,135)(H4,130,131,136)/t78-,79-,80-,81-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,108-,109-/m0/s1
- IUPAC Name
- 17-{[(1R)-3-[(2-{2-[({2-[2-({[(5S)-5-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-5-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{2-[(2S)-4-carboxy-2-(4-methylpentanamido)butanamido]acetamido}butanamido]propanamido]propanamido]pentyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)methoxy]ethoxy}ethyl)carbamoyl]-1-carboxypropyl]carbamoyl}heptadecanoic acid
- SMILES
- CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
- Reactions
- Semaglutide P3 semaglutide
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00887 mg/mL ALOGPS logP 1.55 ALOGPS logP -7.4 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) 12.26 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 42 Chemaxon Hydrogen Donor Count 34 Chemaxon Polar Surface Area 1017.2 Å2 Chemaxon Rotatable Bond Count 106 Chemaxon Refractivity 709.16 m3·mol-1 Chemaxon Polarizability 287.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon