N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide

C31H45N5O4S — CID 142142441

IUPACN-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cs1
InChIInChI=1S/C31H45N5O4S/c1-20-33-25(19-41-20)29(39)32-16-28(38)34-24(14-21-10-6-5-7-11-21)27(37)18-36-17-23-13-9-8-12-22(23)15-26(36)30(40)35-31(2,3)4/h5-7,10-11,19,22-24,26-27,37H,8-9,12-18H2,1-4H3,(H,32,39)(H,34,38)(H,35,40)
InChIKeyJKUMWNBESZIRGM-UHFFFAOYSA-N
MW583.80 g/mol
LogP3.07
Rot. Bonds10

About N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 142142441) has the molecular formula C31H45N5O4S and a molecular weight of 583.80 g/mol. Its IUPAC name is N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID142142441
Molecular FormulaC31H45N5O4S
Molecular Weight583.80 g/mol
Exact Mass583.32
IUPAC NameN-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCC(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cs1
InChIInChI=1S/C31H45N5O4S/c1-20-33-25(19-41-20)29(39)32-16-28(38)34-24(14-21-10-6-5-7-11-21)27(37)18-36-17-23-13-9-8-12-22(23)15-26(36)30(40)35-31(2,3)4/h5-7,10-11,19,22-24,26-27,37H,8-9,12-18H2,1-4H3,(H,32,39)(H,34,38)(H,35,40)
InChIKeyJKUMWNBESZIRGM-UHFFFAOYSA-N
XLogP3.07
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142352
N-tert-butyl-2-[3-[[2-[[2-[ethyl(methyl)amino]acetyl]amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142366
N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide
CID 142142454
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
N-[(2R)-1-[[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]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide
CID 70151438
N-[(2R)-1-[[(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]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]thiadiazole-4-carboxamide
CID 10190205
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
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-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142429
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 142142441) is N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCC(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cs1.
What is the InChIKey of N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JKUMWNBESZIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O4S/c1-20-33-25(19-41-20)29(39)32-16-28(38)34-24(14-21-10-6-5-7-11-21)27(37)18-36-17-23-13-9-8-12-22(23)15-26(36)30(40)35-31(2,3)4/h5-7,10-11,19,22-24,26-27,37H,8-9,12-18H2,1-4H3,(H,32,39)(H,34,38)(H,35,40).
What are the key properties of N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 583.80 g/mol, XLogP of 3.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).