Metabolite Reduced Metabolite (Atosiban)
- Name
- Reduced Metabolite (Atosiban)
- Description
- Not Available
- Structure
Structure for Reduced Metabolite (Atosiban)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 996.21
Monoisotopic: 995.456859054 - Chemical Formula
- C43H69N11O12S2
- InChI Key
- JEIYHPNLJPFIAR-OBIMUBPZSA-N
- InChI
- InChI=1S/C43H69N11O12S2/c1-5-23(3)35(52-39(61)28(48-34(58)15-18-67)19-25-11-13-26(14-12-25)66-6-2)41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(22-68)43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57/h11-14,23-24,27-31,35-36,55,67-68H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
- IUPAC Name
- (2S)-N-[(2R)-1-[(2S)-2-{[(1S)-4-amino-1-[(carbamoylmethyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]butanediamide
- SMILES
- [H][C@](NC(=O)[C@@]([H])(NC(=O)[C@@H](CC1=CC=C(OCC)C=C1)NC(=O)CCS)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 283.3622 predictedDeepCCS 1.0 (2019) [M+H]+ 285.1871 predictedDeepCCS 1.0 (2019) [M+Na]+ 290.88406 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00472 mg/mL ALOGPS logP 0.39 ALOGPS logP -4.9 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.89 Chemaxon pKa (Strongest Basic) 9.36 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 365.67 Å2 Chemaxon Rotatable Bond Count 30 Chemaxon Refractivity 252.16 m3·mol-1 Chemaxon Polarizability 104 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon