2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

C27H39N3O5S — CID 132682624

IUPAC2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-23(27(32)28-21(3)4)29(20-22-14-9-8-10-15-22)26(31)18-13-19-30(36(5,33)34)24-16-11-12-17-25(24)35-7-2/h8-12,14-17,21,23H,6-7,13,18-20H2,1-5H3,(H,28,32)
InChIKeyISBONVUOVXPJCD-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.96
Rot. Bonds14

About 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132682624) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID132682624
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-23(27(32)28-21(3)4)29(20-22-14-9-8-10-15-22)26(31)18-13-19-30(36(5,33)34)24-16-11-12-17-25(24)35-7-2/h8-12,14-17,21,23H,6-7,13,18-20H2,1-5H3,(H,28,32)
InChIKeyISBONVUOVXPJCD-UHFFFAOYSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055516
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100517004
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045359
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192295
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684880
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-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132747607
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132682624) is 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is ISBONVUOVXPJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-6-23(27(32)28-21(3)4)29(20-22-14-9-8-10-15-22)26(31)18-13-19-30(36(5,33)34)24-16-11-12-17-25(24)35-7-2/h8-12,14-17,21,23H,6-7,13,18-20H2,1-5H3,(H,28,32).
What are the key properties of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 517.69 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132682624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).