(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide

C31H50N4O4S — CID 59045545

IUPAC(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide
SMILESC[C@@H](C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)(C)C(N)=O
InChIInChI=1S/C31H50N4O4S/c1-20(31(5,6)29(32)39)27(37)33-24(19-40-23-14-8-7-9-15-23)26(36)18-35-17-22-13-11-10-12-21(22)16-25(35)28(38)34-30(2,3)4/h7-9,14-15,20-22,24-26,36H,10-13,16-19H2,1-6H3,(H2,32,39)(H,33,37)(H,34,38)/t20-,21-,22+,24-,25-,26+/m0/s1
InChIKeyAPOPJIBVOUAPGX-NBYRPLIXSA-N
MW574.83 g/mol
LogP3.57
Rot. Bonds11

About (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide

(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide (PubChem CID 59045545) has the molecular formula C31H50N4O4S and a molecular weight of 574.83 g/mol. Its IUPAC name is (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide.

Molecular Properties

Compound Name(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide
PubChem CID59045545
Molecular FormulaC31H50N4O4S
Molecular Weight574.83 g/mol
Exact Mass574.36
IUPAC Name(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide
SMILESC[C@@H](C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)(C)C(N)=O
InChIInChI=1S/C31H50N4O4S/c1-20(31(5,6)29(32)39)27(37)33-24(19-40-23-14-8-7-9-15-23)26(36)18-35-17-22-13-11-10-12-21(22)16-25(35)28(38)34-30(2,3)4/h7-9,14-15,20-22,24-26,36H,10-13,16-19H2,1-6H3,(H2,32,39)(H,33,37)(H,34,38)/t20-,21-,22+,24-,25-,26+/m0/s1
InChIKeyAPOPJIBVOUAPGX-NBYRPLIXSA-N
XLogP3.57
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.83
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide with MolForge

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Related Compounds

methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 54170067
2-[3-[[2-[[2-(benzylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22982789
tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 131698901
(3S,4aS,8aS)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10574812
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59045538
N-tert-butyl-2-[3-[[3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22982794
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59045533
(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380025
(3R,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380026
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 5279250
(4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 12047302
N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 121366724

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The IUPAC name of (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide (CID 59045545) is (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide.
What is the SMILES notation for (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The canonical SMILES for (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide is C[C@@H](C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)(C)C(N)=O.
What is the InChIKey of (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide?
The InChIKey is APOPJIBVOUAPGX-NBYRPLIXSA-N. The full InChI is InChI=1S/C31H50N4O4S/c1-20(31(5,6)29(32)39)27(37)33-24(19-40-23-14-8-7-9-15-23)26(36)18-35-17-22-13-11-10-12-21(22)16-25(35)28(38)34-30(2,3)4/h7-9,14-15,20-22,24-26,36H,10-13,16-19H2,1-6H3,(H2,32,39)(H,33,37)(H,34,38)/t20-,21-,22+,24-,25-,26+/m0/s1.
What are the key properties of (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide?
(3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide has a molecular weight of 574.83 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,2,3-trimethylbutanediamide is sourced from PubChem (CID 59045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).