N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C29H43N3O5S — CID 132737380

IUPACN-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)27(9-2)31(20-24-12-14-26(37-6)15-13-24)28(33)11-10-16-32(38(7,35)36)25-18-21(3)17-22(4)19-25/h12-15,17-19,23,27H,8-11,16,20H2,1-7H3,(H,30,34)
InChIKeyRGSQLXUWNMYMOC-UHFFFAOYSA-N
MW545.75 g/mol
LogP4.58
Rot. Bonds14

About N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132737380) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132737380
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC NameN-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)27(9-2)31(20-24-12-14-26(37-6)15-13-24)28(33)11-10-16-32(38(7,35)36)25-18-21(3)17-22(4)19-25/h12-15,17-19,23,27H,8-11,16,20H2,1-7H3,(H,30,34)
InChIKeyRGSQLXUWNMYMOC-UHFFFAOYSA-N
XLogP4.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100622232
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132733977
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100686076
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125101924
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125103090
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737360
(2R)-2-[benzyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651715
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125095786
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078353
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100733964
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045314

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132737380) is N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is RGSQLXUWNMYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)27(9-2)31(20-24-12-14-26(37-6)15-13-24)28(33)11-10-16-32(38(7,35)36)25-18-21(3)17-22(4)19-25/h12-15,17-19,23,27H,8-11,16,20H2,1-7H3,(H,30,34).
What are the key properties of N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.58, 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-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132737380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).