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

C29H41N3O4S — CID 100521083

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O4S/c1-23-12-10-17-27(22-23)32(37(3,35)36)20-11-18-28(33)31(21-19-25-13-6-4-7-14-25)24(2)29(34)30-26-15-8-5-9-16-26/h4,6-7,10,12-14,17,22,24,26H,5,8-9,11,15-16,18-21H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyKUAXVOCTNLUKIS-DEOSSOPVSA-N
MW527.73 g/mol
LogP4.45
Rot. Bonds12

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

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 100521083) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID100521083
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O4S/c1-23-12-10-17-27(22-23)32(37(3,35)36)20-11-18-28(33)31(21-19-25-13-6-4-7-14-25)24(2)29(34)30-26-15-8-5-9-16-26/h4,6-7,10,12-14,17,22,24,26H,5,8-9,11,15-16,18-21H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyKUAXVOCTNLUKIS-DEOSSOPVSA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062723
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100575344
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132624326
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132623188
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125100635
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132628804
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725801

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 100521083) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is KUAXVOCTNLUKIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-23-12-10-17-27(22-23)32(37(3,35)36)20-11-18-28(33)31(21-19-25-13-6-4-7-14-25)24(2)29(34)30-26-15-8-5-9-16-26/h4,6-7,10,12-14,17,22,24,26H,5,8-9,11,15-16,18-21H2,1-3H3,(H,30,34)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100521083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).