(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C29H40FN3O5S — CID 100568438

IUPAC(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O5S/c1-4-25(29(35)31-24-11-6-5-7-12-24)32(21-22-16-18-23(30)19-17-22)28(34)15-10-20-33(39(3,36)37)26-13-8-9-14-27(26)38-2/h8-9,13-14,16-19,24-25H,4-7,10-12,15,20-21H2,1-3H3,(H,31,35)/t25-/m0/s1
InChIKeyLSTZZIPUKGJTIA-VWLOTQADSA-N
MW561.72 g/mol
LogP4.64
Rot. Bonds13

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100568438) has the molecular formula C29H40FN3O5S and a molecular weight of 561.72 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100568438
Molecular FormulaC29H40FN3O5S
Molecular Weight561.72 g/mol
Exact Mass561.27
IUPAC Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O5S/c1-4-25(29(35)31-24-11-6-5-7-12-24)32(21-22-16-18-23(30)19-17-22)28(34)15-10-20-33(39(3,36)37)26-13-8-9-14-27(26)38-2/h8-9,13-14,16-19,24-25H,4-7,10-12,15,20-21H2,1-3H3,(H,31,35)/t25-/m0/s1
InChIKeyLSTZZIPUKGJTIA-VWLOTQADSA-N
XLogP4.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133249130
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100517850
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534768
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100568438) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is LSTZZIPUKGJTIA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40FN3O5S/c1-4-25(29(35)31-24-11-6-5-7-12-24)32(21-22-16-18-23(30)19-17-22)28(34)15-10-20-33(39(3,36)37)26-13-8-9-14-27(26)38-2/h8-9,13-14,16-19,24-25H,4-7,10-12,15,20-21H2,1-3H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 561.72 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100568438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).