N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

C29H40FN3O4S — CID 132626221

IUPACN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O4S/c1-5-27(29(35)31-25-9-7-6-8-10-25)32(19-22-11-15-24(30)16-12-22)28(34)20-33(38(4,36)37)26-17-13-23(14-18-26)21(2)3/h11-18,21,25,27H,5-10,19-20H2,1-4H3,(H,31,35)
InChIKeyOHBJRFPWJDYLPM-UHFFFAOYSA-N
MW545.72 g/mol
LogP4.97
Rot. Bonds11

About N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 132626221) has the molecular formula C29H40FN3O4S and a molecular weight of 545.72 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
PubChem CID132626221
Molecular FormulaC29H40FN3O4S
Molecular Weight545.72 g/mol
Exact Mass545.27
IUPAC NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O4S/c1-5-27(29(35)31-25-9-7-6-8-10-25)32(19-22-11-15-24(30)16-12-22)28(34)20-33(38(4,36)37)26-17-13-23(14-18-26)21(2)3/h11-18,21,25,27H,5-10,19-20H2,1-4H3,(H,31,35)
InChIKeyOHBJRFPWJDYLPM-UHFFFAOYSA-N
XLogP4.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545126
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100565816
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100564892
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563295
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100564971
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100564137
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100579262
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100537751
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634929

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (CID 132626221) is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?
The InChIKey is OHBJRFPWJDYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4S/c1-5-27(29(35)31-25-9-7-6-8-10-25)32(19-22-11-15-24(30)16-12-22)28(34)20-33(38(4,36)37)26-17-13-23(14-18-26)21(2)3/h11-18,21,25,27H,5-10,19-20H2,1-4H3,(H,31,35).
What are the key properties of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 545.72 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132626221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).