(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide

C25H44N4O7S2 — CID 59890703

IUPAC(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(C)(=O)=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C25H44N4O7S2/c1-17(2)15-29(38(8,35)36)16-21(30)20(14-19-12-10-9-11-13-19)27-24(32)22(25(4,5)37(7,33)34)28-23(31)18(3)26-6/h9-13,17-18,20-22,26,30H,14-16H2,1-8H3,(H,27,32)(H,28,31)/t18?,20-,21?,22+/m0/s1
InChIKeyPCJSTJXUXHMFCQ-CFBBYLOMSA-N
MW576.78 g/mol
LogP-0.09
Rot. Bonds15

About (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide

(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide (PubChem CID 59890703) has the molecular formula C25H44N4O7S2 and a molecular weight of 576.78 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
PubChem CID59890703
Molecular FormulaC25H44N4O7S2
Molecular Weight576.78 g/mol
Exact Mass576.27
IUPAC Name(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(C)(=O)=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C25H44N4O7S2/c1-17(2)15-29(38(8,35)36)16-21(30)20(14-19-12-10-9-11-13-19)27-24(32)22(25(4,5)37(7,33)34)28-23(31)18(3)26-6/h9-13,17-18,20-22,26,30H,14-16H2,1-8H3,(H,27,32)(H,28,31)/t18?,20-,21?,22+/m0/s1
InChIKeyPCJSTJXUXHMFCQ-CFBBYLOMSA-N
XLogP-0.09
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 54167257
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 57038096
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 18731989
CID 59973460
CID 59973460
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 67566437
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide?
The IUPAC name of (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide (CID 59890703) is (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide is CNC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(C)(=O)=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide?
The InChIKey is PCJSTJXUXHMFCQ-CFBBYLOMSA-N. The full InChI is InChI=1S/C25H44N4O7S2/c1-17(2)15-29(38(8,35)36)16-21(30)20(14-19-12-10-9-11-13-19)27-24(32)22(25(4,5)37(7,33)34)28-23(31)18(3)26-6/h9-13,17-18,20-22,26,30H,14-16H2,1-8H3,(H,27,32)(H,28,31)/t18?,20-,21?,22+/m0/s1.
What are the key properties of (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide?
(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide has a molecular weight of 576.78 g/mol, XLogP of -0.09, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide is sourced from PubChem (CID 59890703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).