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

C28H41N3O5S — CID 132733982

IUPACN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)26(8-2)30(20-23-11-9-12-25(19-23)36-5)27(32)13-10-18-31(37(6,34)35)24-16-14-21(3)15-17-24/h9,11-12,14-17,19,22,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyDZZCGAJQLZMEBQ-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.27
Rot. Bonds14

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

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132733982) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132733982
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)26(8-2)30(20-23-11-9-12-25(19-23)36-5)27(32)13-10-18-31(37(6,34)35)24-16-14-21(3)15-17-24/h9,11-12,14-17,19,22,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyDZZCGAJQLZMEBQ-UHFFFAOYSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
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-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096163
2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132678384
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132733977
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623950
(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125105484
(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-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
2-[(3-methoxyphenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730319

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132733982) is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is DZZCGAJQLZMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)26(8-2)30(20-23-11-9-12-25(19-23)36-5)27(32)13-10-18-31(37(6,34)35)24-16-14-21(3)15-17-24/h9,11-12,14-17,19,22,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.27, 14 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-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132733982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).