(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C33H47FN4O4S — CID 67560177

IUPAC(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C33H47FN4O4S/c1-33(2,3)37-32(41)29-18-23-11-7-8-12-24(23)19-38(29)20-30(39)28(17-22-9-5-4-6-10-22)36-31(40)27(35)21-43(42)26-15-13-25(34)14-16-26/h4-6,9-10,13-16,23-24,27-30,39H,7-8,11-12,17-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23-,24+,27+,28-,29-,30+,43?/m0/s1
InChIKeyXUCWRZMOFUGZNV-GWHBSHKGSA-N
MW614.83 g/mol
LogP3.14
Rot. Bonds11

About (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 67560177) has the molecular formula C33H47FN4O4S and a molecular weight of 614.83 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID67560177
Molecular FormulaC33H47FN4O4S
Molecular Weight614.83 g/mol
Exact Mass614.33
IUPAC Name(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C33H47FN4O4S/c1-33(2,3)37-32(41)29-18-23-11-7-8-12-24(23)19-38(29)20-30(39)28(17-22-9-5-4-6-10-22)36-31(40)27(35)21-43(42)26-15-13-25(34)14-16-26/h4-6,9-10,13-16,23-24,27-30,39H,7-8,11-12,17-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23-,24+,27+,28-,29-,30+,43?/m0/s1
InChIKeyXUCWRZMOFUGZNV-GWHBSHKGSA-N
XLogP3.14
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 10098023
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
(4aS)-2-[(2R)-3-[(2-acetamidoacetyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142483
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-(methylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890726
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(1-hydroxycyclopropanecarbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10211803
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890710
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopentanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916675
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151090

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 67560177) is (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CS(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XUCWRZMOFUGZNV-GWHBSHKGSA-N. The full InChI is InChI=1S/C33H47FN4O4S/c1-33(2,3)37-32(41)29-18-23-11-7-8-12-24(23)19-38(29)20-30(39)28(17-22-9-5-4-6-10-22)36-31(40)27(35)21-43(42)26-15-13-25(34)14-16-26/h4-6,9-10,13-16,23-24,27-30,39H,7-8,11-12,17-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23-,24+,27+,28-,29-,30+,43?/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 614.83 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 67560177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).