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

C31H51N5O4 — CID 142142366

IUPACN-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
SMILESCCN(C)CC(=O)NCC(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C31H51N5O4/c1-6-35(5)21-29(39)32-18-28(38)33-25(16-22-12-8-7-9-13-22)27(37)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)34-31(2,3)4/h7-9,12-13,23-27,37H,6,10-11,14-21H2,1-5H3,(H,32,39)(H,33,38)(H,34,40)
InChIKeyKKWMGZZKWYBUAY-UHFFFAOYSA-N
MW557.78 g/mol
LogP1.94
Rot. Bonds12

About 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

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 (PubChem CID 142142366) has the molecular formula C31H51N5O4 and a molecular weight of 557.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID142142366
Molecular FormulaC31H51N5O4
Molecular Weight557.78 g/mol
Exact Mass557.39
IUPAC NameN-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
SMILESCCN(C)CC(=O)NCC(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C31H51N5O4/c1-6-35(5)21-29(39)32-18-28(38)33-25(16-22-12-8-7-9-13-22)27(37)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)34-31(2,3)4/h7-9,12-13,23-27,37H,6,10-11,14-21H2,1-5H3,(H,32,39)(H,33,38)(H,34,40)
InChIKeyKKWMGZZKWYBUAY-UHFFFAOYSA-N
XLogP1.94
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 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

(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
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-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
(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
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
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-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890711
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
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-[[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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)CC(=O)NCC(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KKWMGZZKWYBUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O4/c1-6-35(5)21-29(39)32-18-28(38)33-25(16-22-12-8-7-9-13-22)27(37)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)34-31(2,3)4/h7-9,12-13,23-27,37H,6,10-11,14-21H2,1-5H3,(H,32,39)(H,33,38)(H,34,40).
What are the key properties of 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?
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 has a molecular weight of 557.78 g/mol, XLogP of 1.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142142366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).