(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide

C30H36ClFN4O4S — CID 100612449

IUPAC(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36ClFN4O4S/c1-4-5-19-33-30(38)28(20-23-11-7-6-8-12-23)35(21-24-13-9-10-14-27(24)31)29(37)22-36(41(39,40)34(2)3)26-17-15-25(32)16-18-26/h6-18,28H,4-5,19-22H2,1-3H3,(H,33,38)/t28-/m0/s1
InChIKeyAZISEUNLFVWKSK-NDEPHWFRSA-N
MW603.16 g/mol
LogP4.65
Rot. Bonds14

About (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100612449) has the molecular formula C30H36ClFN4O4S and a molecular weight of 603.16 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
PubChem CID100612449
Molecular FormulaC30H36ClFN4O4S
Molecular Weight603.16 g/mol
Exact Mass602.21
IUPAC Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36ClFN4O4S/c1-4-5-19-33-30(38)28(20-23-11-7-6-8-12-23)35(21-24-13-9-10-14-27(24)31)29(37)22-36(41(39,40)34(2)3)26-17-15-25(32)16-18-26/h6-18,28H,4-5,19-22H2,1-3H3,(H,33,38)/t28-/m0/s1
InChIKeyAZISEUNLFVWKSK-NDEPHWFRSA-N
XLogP4.65
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.16
LogP ≤ 54.65
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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607622
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589728
(2R)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603952
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608555
(2R)-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092254
2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152604
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633532
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637767
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607049
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637752
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207477
2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide
CID 132945228

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 100612449) is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is AZISEUNLFVWKSK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36ClFN4O4S/c1-4-5-19-33-30(38)28(20-23-11-7-6-8-12-23)35(21-24-13-9-10-14-27(24)31)29(37)22-36(41(39,40)34(2)3)26-17-15-25(32)16-18-26/h6-18,28H,4-5,19-22H2,1-3H3,(H,33,38)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 603.16 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100612449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).