N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide

C24H32N2O5S — CID 58186658

IUPACN-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(C=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32N2O5S/c1-17(2)14-26(32(30,31)22-11-5-18(3)6-12-22)15-24(29)23(25-19(4)28)13-20-7-9-21(16-27)10-8-20/h5-12,16-17,23-24,29H,13-15H2,1-4H3,(H,25,28)/t23?,24-/m1/s1
InChIKeyNCYKEKOBQAZNEC-XMMISQBUSA-N
MW460.60 g/mol
LogP2.56
Rot. Bonds11

About N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide

N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide (PubChem CID 58186658) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide
PubChem CID58186658
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC NameN-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(C=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32N2O5S/c1-17(2)14-26(32(30,31)22-11-5-18(3)6-12-22)15-24(29)23(25-19(4)28)13-20-7-9-21(16-27)10-8-20/h5-12,16-17,23-24,29H,13-15H2,1-4H3,(H,25,28)/t23?,24-/m1/s1
InChIKeyNCYKEKOBQAZNEC-XMMISQBUSA-N
XLogP2.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 173083011
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 89027773
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58358964
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359231
[(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid
CID 87454402

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide?
The IUPAC name of N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide (CID 58186658) is N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide is CC(=O)NC(Cc1ccc(C=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide?
The InChIKey is NCYKEKOBQAZNEC-XMMISQBUSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-17(2)14-26(32(30,31)22-11-5-18(3)6-12-22)15-24(29)23(25-19(4)28)13-20-7-9-21(16-27)10-8-20/h5-12,16-17,23-24,29H,13-15H2,1-4H3,(H,25,28)/t23?,24-/m1/s1.
What are the key properties of N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide?
N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide has a molecular weight of 460.60 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 58186658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).