(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C25H35N3O4S — CID 100526548

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-7-20(4)26-25(30)21(5)27(16-22-13-9-8-12-19(22)3)24(29)17-28(33(6,31)32)23-14-10-11-18(2)15-23/h8-15,20-21H,7,16-17H2,1-6H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyXXRBQJQEBIRPKY-LEWJYISDSA-N
MW473.64 g/mol
LogP3.40
Rot. Bonds10

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100526548) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100526548
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-7-20(4)26-25(30)21(5)27(16-22-13-9-8-12-19(22)3)24(29)17-28(33(6,31)32)23-14-10-11-18(2)15-23/h8-15,20-21H,7,16-17H2,1-6H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyXXRBQJQEBIRPKY-LEWJYISDSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100657734
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125067277
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526650
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125098476
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100527347
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089246
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100528449
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526918
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125083291
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226470
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125107941
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535159

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 100526548) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is XXRBQJQEBIRPKY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-7-20(4)26-25(30)21(5)27(16-22-13-9-8-12-19(22)3)24(29)17-28(33(6,31)32)23-14-10-11-18(2)15-23/h8-15,20-21H,7,16-17H2,1-6H3,(H,26,30)/t20-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 473.64 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100526548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).