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

C29H43N3O5S — CID 125078375

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-7-23(5)30-29(34)25(8-2)31(21-24-18-16-22(4)17-19-24)28(33)15-12-20-32(38(6,35)36)26-13-10-11-14-27(26)37-9-3/h10-11,13-14,16-19,23,25H,7-9,12,15,20-21H2,1-6H3,(H,30,34)/t23-,25+/m0/s1
InChIKeyGFCXPCQZYLNASJ-UKILVPOCSA-N
MW545.75 g/mol
LogP4.66
Rot. Bonds15

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

(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125078375) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID125078375
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-7-23(5)30-29(34)25(8-2)31(21-24-18-16-22(4)17-19-24)28(33)15-12-20-32(38(6,35)36)26-13-10-11-14-27(26)37-9-3/h10-11,13-14,16-19,23,25H,7-9,12,15,20-21H2,1-6H3,(H,30,34)/t23-,25+/m0/s1
InChIKeyGFCXPCQZYLNASJ-UKILVPOCSA-N
XLogP4.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706924
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132734031
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125097310
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125108169
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132682624
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125093415
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192295
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 125078375) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is GFCXPCQZYLNASJ-UKILVPOCSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-7-23(5)30-29(34)25(8-2)31(21-24-18-16-22(4)17-19-24)28(33)15-12-20-32(38(6,35)36)26-13-10-11-14-27(26)37-9-3/h10-11,13-14,16-19,23,25H,7-9,12,15,20-21H2,1-6H3,(H,30,34)/t23-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).