N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C27H39N3O4S — CID 132725814

IUPACN-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-7-18-28-27(32)23(4)29(20-24-14-9-8-10-15-24)26(31)17-12-19-30(35(5,33)34)25-16-11-13-21(2)22(25)3/h8-11,13-16,23H,6-7,12,17-20H2,1-5H3,(H,28,32)
InChIKeyVWVNPRUKOORRJU-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.18
Rot. Bonds13

About N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132725814) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132725814
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-7-18-28-27(32)23(4)29(20-24-14-9-8-10-15-24)26(31)17-12-19-30(35(5,33)34)25-16-11-13-21(2)22(25)3/h8-11,13-16,23H,6-7,12,17-20H2,1-5H3,(H,28,32)
InChIKeyVWVNPRUKOORRJU-UHFFFAOYSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678007
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132680118
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661617
N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132622441
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132731639
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133204465
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125074733
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125081201
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574540
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132673582

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 132725814) is N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is VWVNPRUKOORRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-7-18-28-27(32)23(4)29(20-24-14-9-8-10-15-24)26(31)17-12-19-30(35(5,33)34)25-16-11-13-21(2)22(25)3/h8-11,13-16,23H,6-7,12,17-20H2,1-5H3,(H,28,32).
What are the key properties of N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132725814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).