Home > Compound List > Compound details
1041389-28-9 molecular structure
click picture or here to close

(3S,4aS,8aS)-2-[(2R,3R)-4-(benzenesulfinyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide

ChemBase ID: 175062
Molecular Formular: C32H45N3O5S
Molecular Mass: 583.7818
Monoisotopic Mass: 583.30799256
SMILES and InChIs

SMILES:
c1(cccc(c1C)C(=O)N[C@H]([C@@H](CN1C[C@@H]2[C@H](C[C@H]1C(=O)NC(C)(C)C)CCCC2)O)CS(=O)c1ccccc1)O
Canonical SMILES:
O[C@@H]([C@H](CS(=O)c1ccccc1)NC(=O)c1cccc(c1C)O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI:
InChI=1S/C32H45N3O5S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-41(40)24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+,41?/m0/s1
InChIKey:
RSOLVRGGAAUFHC-VSAYVLMCSA-N

Cite this record

CBID:175062 http://www.chembase.cn/molecule-175062.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aS,8aS)-2-[(2R,3R)-4-(benzenesulfinyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide
IUPAC Traditional name
(3S,4aS,8aS)-2-[(2R,3R)-4-(benzenesulfinyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butyl]-N-tert-butyl-octahydro-1H-isoquinoline-3-carboxamide
Synonyms
(3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfinyl)butyl]-3-isoquinolinecarboxamide
Nelfinavir Sulfoxide
CAS Number
1041389-28-9
PubChem SID
164230972
PubChem CID
71750982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N389770 external link Add to cart
PubChem 71750982 external link
Data Source Data ID Price
TRC
N389770 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.285946  H Acceptors
H Donor LogD (pH = 5.5) 1.7754643 
LogD (pH = 7.4) 3.2617514  Log P 3.481222 
Molar Refractivity 164.1566 cm3 Polarizability 63.77278 Å3
Polar Surface Area 118.97 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N389770 external link
Nelfinavir Sulfoxide is an impurity of Nelfinavir Mesylate (N389750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aymard, G., et al.: J. Chromatogr. B, 744, 227 (2000)
  • • Jing, Q., et al.: J. Pharm. Biomed. Anal., 41, 1065 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle