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

C39H59N5O4S — CID 22982789

IUPAC2-[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
SMILESCC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(CSc1ccccc1)NC(=O)C(NC(=O)CNCc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59N5O4S/c1-38(2,3)35(42-34(46)23-40-22-27-15-9-7-10-16-27)37(48)41-31(26-49-30-19-11-8-12-20-30)33(45)25-44-24-29-18-14-13-17-28(29)21-32(44)36(47)43-39(4,5)6/h7-12,15-16,19-20,28-29,31-33,35,40,45H,13-14,17-18,21-26H2,1-6H3,(H,41,48)(H,42,46)(H,43,47)
InChIKeyCVKWPMIZFZGNSO-UHFFFAOYSA-N
MW694.00 g/mol
LogP4.74
Rot. Bonds14

About 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

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 (PubChem CID 22982789) has the molecular formula C39H59N5O4S and a molecular weight of 694.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID22982789
Molecular FormulaC39H59N5O4S
Molecular Weight694.00 g/mol
Exact Mass693.43
IUPAC Name2-[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
SMILESCC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(CSc1ccccc1)NC(=O)C(NC(=O)CNCc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59N5O4S/c1-38(2,3)35(42-34(46)23-40-22-27-15-9-7-10-16-27)37(48)41-31(26-49-30-19-11-8-12-20-30)33(45)25-44-24-29-18-14-13-17-28(29)21-32(44)36(47)43-39(4,5)6/h7-12,15-16,19-20,28-29,31-33,35,40,45H,13-14,17-18,21-26H2,1-6H3,(H,41,48)(H,42,46)(H,43,47)
InChIKeyCVKWPMIZFZGNSO-UHFFFAOYSA-N
XLogP4.74
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.00
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
(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
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
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
2-[3-[[2-(benzylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890824
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(CSc1ccccc1)NC(=O)C(NC(=O)CNCc1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CVKWPMIZFZGNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O4S/c1-38(2,3)35(42-34(46)23-40-22-27-15-9-7-10-16-27)37(48)41-31(26-49-30-19-11-8-12-20-30)33(45)25-44-24-29-18-14-13-17-28(29)21-32(44)36(47)43-39(4,5)6/h7-12,15-16,19-20,28-29,31-33,35,40,45H,13-14,17-18,21-26H2,1-6H3,(H,41,48)(H,42,46)(H,43,47).
What are the key properties of 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?
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 has a molecular weight of 694.00 g/mol, XLogP of 4.74, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22982789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).