N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C29H41N3O5S — CID 132625859

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCOc1cccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O5S/c1-23(29(34)30-25-14-8-5-9-15-25)31(21-19-24-12-6-4-7-13-24)28(33)18-11-20-32(38(3,35)36)26-16-10-17-27(22-26)37-2/h4,6-7,10,12-13,16-17,22-23,25H,5,8-9,11,14-15,18-21H2,1-3H3,(H,30,34)
InChIKeyLAFCGDCZGMXBAI-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.15
Rot. Bonds13

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 132625859) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID132625859
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCOc1cccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O5S/c1-23(29(34)30-25-14-8-5-9-15-25)31(21-19-24-12-6-4-7-13-24)28(33)18-11-20-32(38(3,35)36)26-16-10-17-27(22-26)37-2/h4,6-7,10,12-13,16-17,22-23,25H,5,8-9,11,14-15,18-21H2,1-3H3,(H,30,34)
InChIKeyLAFCGDCZGMXBAI-UHFFFAOYSA-N
XLogP4.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521083
4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132944091
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100558929
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125058990
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132624326
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 132625859) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is COc1cccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is LAFCGDCZGMXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-23(29(34)30-25-14-8-5-9-15-25)31(21-19-24-12-6-4-7-13-24)28(33)18-11-20-32(38(3,35)36)26-16-10-17-27(22-26)37-2/h4,6-7,10,12-13,16-17,22-23,25H,5,8-9,11,14-15,18-21H2,1-3H3,(H,30,34).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132625859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).