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

C30H43N3O6S — CID 132630815

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O6S/c1-5-39-28-18-10-9-17-27(28)33(40(4,36)37)20-12-19-29(34)32(22-24-13-11-16-26(21-24)38-3)23(2)30(35)31-25-14-7-6-8-15-25/h9-11,13,16-18,21,23,25H,5-8,12,14-15,19-20,22H2,1-4H3,(H,31,35)
InChIKeyZLFOZEANTTXLDS-UHFFFAOYSA-N
MW573.76 g/mol
LogP4.51
Rot. Bonds14

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

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 132630815) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID132630815
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O6S/c1-5-39-28-18-10-9-17-27(28)33(40(4,36)37)20-12-19-29(34)32(22-24-13-11-16-26(21-24)38-3)23(2)30(35)31-25-14-7-6-8-15-25/h9-11,13,16-18,21,23,25H,5-8,12,14-15,19-20,22H2,1-4H3,(H,31,35)
InChIKeyZLFOZEANTTXLDS-UHFFFAOYSA-N
XLogP4.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125049982
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132682846
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125097420
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125061222
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125060234
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125054774

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 132630815) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is ZLFOZEANTTXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-5-39-28-18-10-9-17-27(28)33(40(4,36)37)20-12-19-29(34)32(22-24-13-11-16-26(21-24)38-3)23(2)30(35)31-25-14-7-6-8-15-25/h9-11,13,16-18,21,23,25H,5-8,12,14-15,19-20,22H2,1-4H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 573.76 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132630815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).