Saquinavir/Nelfinavir deriv. 18
TL;DR: Saquinavir/Nelfinavir deriv. 18 (CAS 173918-20-2) is a chemical compound with molecular formula C36H52N4O4S and molecular weight 636.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Also Known As: Saquinavir/Nelfinavir deriv. 18, 3-Isoquinolinecarboxamide, 2-(3-((2-(acetylamino)-1-oxo-3-((phenylmethyl)thio)propyl)amino)-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl)decahydro-, (3S-(2(2S*,3R*(R*)),3a,4ab,8ab))-, (3S,4aS,8aS)-2-[(2R,3S)-3-({(2S)-3-(Benzylsulfanyl)-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene}amino)-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboximidic acid, (3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-3-(benzylsulfanyl)-2-acetamidopropanamido]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide, (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
| Molecular Formula | C36H52N4O4S |
|---|---|
| Molecular Weight | 636.37 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Exact Mass | 636.3709 |
| Heavy Atoms | 45 |
| Complexity | 946.0 |
Chemical Identifiers
| CAS Number | 173918-20-2 |
|---|---|
| SMILES | CC(=O)N[C@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
| InChIKey | FSZBMUOHARLJDN-AEAWEUCCSA-N |
Product Overview
Saquinavir/Nelfinavir deriv. 18 (CAS 173918-20-2), with molecular formula C36H52N4O4S and molecular weight 636.37 g/mol. IUPAC: (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
Chemical Property Profile of Saquinavir/Nelfinavir deriv. 18
Property Insights of Saquinavir/Nelfinavir deriv. 18
The XLogP value of 5.3 indicates that Saquinavir/Nelfinavir deriv. 18 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Saquinavir/Nelfinavir deriv. 18. Following Lipinski's Rule of Five, Saquinavir/Nelfinavir deriv. 18 has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Saquinavir/Nelfinavir deriv. 18?
The CAS number of Saquinavir/Nelfinavir deriv. 18 is 173918-20-2.
What is the molecular formula of Saquinavir/Nelfinavir deriv. 18?
The molecular formula of Saquinavir/Nelfinavir deriv. 18 is C36H52N4O4S.
What is the molecular weight of Saquinavir/Nelfinavir deriv. 18?
The molecular weight of Saquinavir/Nelfinavir deriv. 18 is 636.37 g/mol.
Where can I buy Saquinavir/Nelfinavir deriv. 18?
You can request a quote for Saquinavir/Nelfinavir deriv. 18 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Saquinavir/Nelfinavir deriv. 18?
Yes, KEHONG BIO provides custom synthesis services for Saquinavir/Nelfinavir deriv. 18 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.