(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C29H43N3O4S — CID 125067427

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-7-24(5)30-29(34)27(8-2)31(20-18-25-13-10-9-11-14-25)28(33)15-12-19-32(37(6,35)36)26-17-16-22(3)23(4)21-26/h9-11,13-14,16-17,21,24,27H,7-8,12,15,18-20H2,1-6H3,(H,30,34)/t24-,27-/m0/s1
InChIKeyAIDQHDGDQJNKBR-IGKIAQTJSA-N
MW529.75 g/mol
LogP4.61
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 125067427) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID125067427
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-7-24(5)30-29(34)27(8-2)31(20-18-25-13-10-9-11-14-25)28(33)15-12-19-32(37(6,35)36)26-17-16-22(3)23(4)21-26/h9-11,13-14,16-17,21,24,27H,7-8,12,15,18-20H2,1-6H3,(H,30,34)/t24-,27-/m0/s1
InChIKeyAIDQHDGDQJNKBR-IGKIAQTJSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125070110
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125067522
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125104307
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661084
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132680137
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100703980
(2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651715
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100731129
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125103090
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125094734
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 125067427) is (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is AIDQHDGDQJNKBR-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-7-24(5)30-29(34)27(8-2)31(20-18-25-13-10-9-11-14-25)28(33)15-12-19-32(37(6,35)36)26-17-16-22(3)23(4)21-26/h9-11,13-14,16-17,21,24,27H,7-8,12,15,18-20H2,1-6H3,(H,30,34)/t24-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 529.75 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 125067427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).