(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide

C28H42FN3O4S — CID 10482278

IUPAC(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide
SMILESCC(C)CCN(C[C@H](O)[C@@H](Cc1ccccc1)NC[C@@H](C)C(C)(C)C(N)=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H42FN3O4S/c1-20(2)15-16-32(37(35,36)24-13-11-23(29)12-14-24)19-26(33)25(17-22-9-7-6-8-10-22)31-18-21(3)28(4,5)27(30)34/h6-14,20-21,25-26,31,33H,15-19H2,1-5H3,(H2,30,34)/t21-,25-,26+/m1/s1
InChIKeyDZDRMIPBIJXXSH-QGDZQMKYSA-N
MW535.73 g/mol
LogP3.57
Rot. Bonds15

About (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide

(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide (PubChem CID 10482278) has the molecular formula C28H42FN3O4S and a molecular weight of 535.73 g/mol. Its IUPAC name is (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide
PubChem CID10482278
Molecular FormulaC28H42FN3O4S
Molecular Weight535.73 g/mol
Exact Mass535.29
IUPAC Name(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide
SMILESCC(C)CCN(C[C@H](O)[C@@H](Cc1ccccc1)NC[C@@H](C)C(C)(C)C(N)=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H42FN3O4S/c1-20(2)15-16-32(37(35,36)24-13-11-23(29)12-14-24)19-26(33)25(17-22-9-7-6-8-10-22)31-18-21(3)28(4,5)27(30)34/h6-14,20-21,25-26,31,33H,15-19H2,1-5H3,(H2,30,34)/t21-,25-,26+/m1/s1
InChIKeyDZDRMIPBIJXXSH-QGDZQMKYSA-N
XLogP3.57
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87508645
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 172877336
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
CID 10349727
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide?
The IUPAC name of (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide (CID 10482278) is (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide.
What is the SMILES notation for (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide?
The canonical SMILES for (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide is CC(C)CCN(C[C@H](O)[C@@H](Cc1ccccc1)NC[C@@H](C)C(C)(C)C(N)=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide?
The InChIKey is DZDRMIPBIJXXSH-QGDZQMKYSA-N. The full InChI is InChI=1S/C28H42FN3O4S/c1-20(2)15-16-32(37(35,36)24-13-11-23(29)12-14-24)19-26(33)25(17-22-9-7-6-8-10-22)31-18-21(3)28(4,5)27(30)34/h6-14,20-21,25-26,31,33H,15-19H2,1-5H3,(H2,30,34)/t21-,25-,26+/m1/s1.
What are the key properties of (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide?
(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide has a molecular weight of 535.73 g/mol, XLogP of 3.57, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide is sourced from PubChem (CID 10482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).