N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

C28H39N3O5S — CID 100510656

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O5S/c1-22(28(33)29-24-13-6-4-7-14-24)30(21-23-12-10-17-26(20-23)36-2)27(32)18-11-19-31(37(3,34)35)25-15-8-5-9-16-25/h5,8-10,12,15-17,20,22,24H,4,6-7,11,13-14,18-19,21H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyVLKOLLHYJDTWBF-QFIPXVFZSA-N
MW529.70 g/mol
LogP4.11
Rot. Bonds12

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 100510656) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID100510656
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O5S/c1-22(28(33)29-24-13-6-4-7-14-24)30(21-23-12-10-17-26(20-23)36-2)27(32)18-11-19-31(37(3,34)35)25-15-8-5-9-16-25/h5,8-10,12,15-17,20,22,24H,4,6-7,11,13-14,18-19,21H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyVLKOLLHYJDTWBF-QFIPXVFZSA-N
XLogP4.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.11
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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125058990
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132621506
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 132630815
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125049982
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212879

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 100510656) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is VLKOLLHYJDTWBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-22(28(33)29-24-13-6-4-7-14-24)30(21-23-12-10-17-26(20-23)36-2)27(32)18-11-19-31(37(3,34)35)25-15-8-5-9-16-25/h5,8-10,12,15-17,20,22,24H,4,6-7,11,13-14,18-19,21H2,1-3H3,(H,29,33)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 529.70 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100510656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).