N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C32H40FN3O5S — CID 133232037

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C32H40FN3O5S/c1-4-5-20-34-32(38)30(22-25-13-7-6-8-14-25)35(24-26-15-9-10-18-29(26)33)31(37)19-12-21-36(42(3,39)40)27-16-11-17-28(23-27)41-2/h6-11,13-18,23,30H,4-5,12,19-22,24H2,1-3H3,(H,34,38)
InChIKeyOWJCATRNXMGKJP-UHFFFAOYSA-N
MW597.75 g/mol
LogP4.94
Rot. Bonds16

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133232037) has the molecular formula C32H40FN3O5S and a molecular weight of 597.75 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133232037
Molecular FormulaC32H40FN3O5S
Molecular Weight597.75 g/mol
Exact Mass597.27
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C32H40FN3O5S/c1-4-5-20-34-32(38)30(22-25-13-7-6-8-14-25)35(24-26-15-9-10-18-29(26)33)31(37)19-12-21-36(42(3,39)40)27-16-11-17-28(23-27)41-2/h6-11,13-18,23,30H,4-5,12,19-22,24H2,1-3H3,(H,34,38)
InChIKeyOWJCATRNXMGKJP-UHFFFAOYSA-N
XLogP4.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 54.94
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-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100661457
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100590751
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100687712
N-benzyl-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132629583
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133206271
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100670816
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643426
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100651000
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172848
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132627485
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125105704

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 133232037) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is OWJCATRNXMGKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O5S/c1-4-5-20-34-32(38)30(22-25-13-7-6-8-14-25)35(24-26-15-9-10-18-29(26)33)31(37)19-12-21-36(42(3,39)40)27-16-11-17-28(23-27)41-2/h6-11,13-18,23,30H,4-5,12,19-22,24H2,1-3H3,(H,34,38).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 597.75 g/mol, XLogP of 4.94, 16 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-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133232037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).