N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide

C32H50N4O7S — CID 69262922

IUPACN-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
SMILESCOCCNCC(=O)NCC(C)(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H50N4O7S/c1-25(2)23-36(44(40,41)28-14-12-27(43-6)13-15-28)32(39,20-26-10-8-7-9-11-26)16-17-34-29(37)21-31(3,4)24-35-30(38)22-33-18-19-42-5/h7-15,25,33,39H,16-24H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyFWRDIDRYMXIHJS-UHFFFAOYSA-N
MW634.84 g/mol
LogP2.55
Rot. Bonds20

About N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide

N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide (PubChem CID 69262922) has the molecular formula C32H50N4O7S and a molecular weight of 634.84 g/mol. Its IUPAC name is N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
PubChem CID69262922
Molecular FormulaC32H50N4O7S
Molecular Weight634.84 g/mol
Exact Mass634.34
IUPAC NameN-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
SMILESCOCCNCC(=O)NCC(C)(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H50N4O7S/c1-25(2)23-36(44(40,41)28-14-12-27(43-6)13-15-28)32(39,20-26-10-8-7-9-11-26)16-17-34-29(37)21-31(3,4)24-35-30(38)22-33-18-19-42-5/h7-15,25,33,39H,16-24H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyFWRDIDRYMXIHJS-UHFFFAOYSA-N
XLogP2.55
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.84
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
CID 69263685
benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate
CID 69264313
N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
CID 91514443
N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
CID 91345431
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
CID 67460132
N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 69263425
tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
CID 67603032
N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide
CID 69463902
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide
CID 69264000
N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide
CID 69263844

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide (CID 69262922) is N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide is COCCNCC(=O)NCC(C)(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?
The InChIKey is FWRDIDRYMXIHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O7S/c1-25(2)23-36(44(40,41)28-14-12-27(43-6)13-15-28)32(39,20-26-10-8-7-9-11-26)16-17-34-29(37)21-31(3,4)24-35-30(38)22-33-18-19-42-5/h7-15,25,33,39H,16-24H2,1-6H3,(H,34,37)(H,35,38).
What are the key properties of N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide?
N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide has a molecular weight of 634.84 g/mol, XLogP of 2.55, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 69262922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).