(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C29H43N3O4S — CID 125070747

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S/c1-7-23(5)30-29(34)27(9-3)31(21-25-13-10-12-22(4)20-25)28(33)14-11-19-32(37(6,35)36)26-17-15-24(8-2)16-18-26/h10,12-13,15-18,20,23,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34)/t23-,27+/m1/s1
InChIKeyCJUZHAZQCOTVSG-KCWPFWIISA-N
MW529.75 g/mol
LogP4.83
Rot. Bonds14

About (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 125070747) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID125070747
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S/c1-7-23(5)30-29(34)27(9-3)31(21-25-13-10-12-22(4)20-25)28(33)14-11-19-32(37(6,35)36)26-17-15-24(8-2)16-18-26/h10,12-13,15-18,20,23,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34)/t23-,27+/m1/s1
InChIKeyCJUZHAZQCOTVSG-KCWPFWIISA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682371
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125096886
N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675721
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227684
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132737308
(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675591
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125106731
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 125070747) is (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is CJUZHAZQCOTVSG-KCWPFWIISA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-7-23(5)30-29(34)27(9-3)31(21-25-13-10-12-22(4)20-25)28(33)14-11-19-32(37(6,35)36)26-17-15-24(8-2)16-18-26/h10,12-13,15-18,20,23,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34)/t23-,27+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 529.75 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125070747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).