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

C29H43N3O5S — CID 132737385

IUPACN-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O5S/c1-7-22(4)30-29(34)27(9-3)31(21-24-12-10-13-26(20-24)37-5)28(33)14-11-19-32(38(6,35)36)25-17-15-23(8-2)16-18-25/h10,12-13,15-18,20,22,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34)
InChIKeyFEWXACHPVXPJQW-UHFFFAOYSA-N
MW545.75 g/mol
LogP4.53
Rot. Bonds15

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

N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132737385) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132737385
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC NameN-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O5S/c1-7-22(4)30-29(34)27(9-3)31(21-24-12-10-13-26(20-24)37-5)28(33)14-11-19-32(38(6,35)36)25-17-15-23(8-2)16-18-25/h10,12-13,15-18,20,22,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34)
InChIKeyFEWXACHPVXPJQW-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132733982
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125095430
N-butan-2-yl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132739029
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125070747
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078353
(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125105484
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
(2S)-N-[(2R)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125075515
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125109871
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091263
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091262

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132737385) is N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is FEWXACHPVXPJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-7-22(4)30-29(34)27(9-3)31(21-24-12-10-13-26(20-24)37-5)28(33)14-11-19-32(38(6,35)36)25-17-15-23(8-2)16-18-25/h10,12-13,15-18,20,22,27H,7-9,11,14,19,21H2,1-6H3,(H,30,34).
What are the key properties of N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.53, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).