N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

C27H33N3O6S2 — CID 57078938

IUPACN-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccncc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H33N3O6S2/c1-21(20-37(2,33)34)27(32)29-25(17-22-9-5-3-6-10-22)26(31)19-30(18-23-13-15-28-16-14-23)38(35,36)24-11-7-4-8-12-24/h3-16,21,25-26,31H,17-20H2,1-2H3,(H,29,32)/t21?,25-,26?/m0/s1
InChIKeyHGOPNCMHQDOAPP-DOTRQFKVSA-N
MW559.71 g/mol
LogP2.04
Rot. Bonds13

About N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 57078938) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID57078938
Molecular FormulaC27H33N3O6S2
Molecular Weight559.71 g/mol
Exact Mass559.18
IUPAC NameN-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccncc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H33N3O6S2/c1-21(20-37(2,33)34)27(32)29-25(17-22-9-5-3-6-10-22)26(31)19-30(18-23-13-15-28-16-14-23)38(35,36)24-11-7-4-8-12-24/h3-16,21,25-26,31H,17-20H2,1-2H3,(H,29,32)/t21?,25-,26?/m0/s1
InChIKeyHGOPNCMHQDOAPP-DOTRQFKVSA-N
XLogP2.04
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 22142349
(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59886309
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 57237416
(2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 56985949
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 18731989
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87508645
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide
CID 21335439
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 57078938) is N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is CC(CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccncc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is HGOPNCMHQDOAPP-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-21(20-37(2,33)34)27(32)29-25(17-22-9-5-3-6-10-22)26(31)19-30(18-23-13-15-28-16-14-23)38(35,36)24-11-7-4-8-12-24/h3-16,21,25-26,31H,17-20H2,1-2H3,(H,29,32)/t21?,25-,26?/m0/s1.
What are the key properties of N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 559.71 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 57078938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).