N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

C33H41Cl2N3O5S — CID 133204461

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C33H41Cl2N3O5S/c1-4-6-21-36-33(40)30(23-25-14-8-7-9-15-25)37(24-26-27(34)16-12-17-28(26)35)32(39)20-13-22-38(44(3,41)42)29-18-10-11-19-31(29)43-5-2/h7-12,14-19,30H,4-6,13,20-24H2,1-3H3,(H,36,40)
InChIKeyCENZXHGMQYJVBY-UHFFFAOYSA-N
MW662.68 g/mol
LogP6.49
Rot. Bonds17

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133204461) has the molecular formula C33H41Cl2N3O5S and a molecular weight of 662.68 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID133204461
Molecular FormulaC33H41Cl2N3O5S
Molecular Weight662.68 g/mol
Exact Mass661.21
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C33H41Cl2N3O5S/c1-4-6-21-36-33(40)30(23-25-14-8-7-9-15-25)37(24-26-27(34)16-12-17-28(26)35)32(39)20-13-22-38(44(3,41)42)29-18-10-11-19-31(29)43-5-2/h7-12,14-19,30H,4-6,13,20-24H2,1-3H3,(H,36,40)
InChIKeyCENZXHGMQYJVBY-UHFFFAOYSA-N
XLogP6.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100614941
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100705493
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133204465
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133204431
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100670852
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204447
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204445
N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125108032
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204385
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661736
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133204443
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133231706

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 133204461) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is CENZXHGMQYJVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O5S/c1-4-6-21-36-33(40)30(23-25-14-8-7-9-15-25)37(24-26-27(34)16-12-17-28(26)35)32(39)20-13-22-38(44(3,41)42)29-18-10-11-19-31(29)43-5-2/h7-12,14-19,30H,4-6,13,20-24H2,1-3H3,(H,36,40).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 662.68 g/mol, XLogP of 6.49, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133204461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).