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

C30H43N3O6S — CID 125060562

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H43N3O6S/c1-5-39-27-18-16-26(17-19-27)33(40(4,36)37)20-10-15-29(34)32(22-24-11-9-14-28(21-24)38-3)23(2)30(35)31-25-12-7-6-8-13-25/h9,11,14,16-19,21,23,25H,5-8,10,12-13,15,20,22H2,1-4H3,(H,31,35)/t23-/m1/s1
InChIKeySUOKPWKKIRIDBB-HSZRJFAPSA-N
MW573.76 g/mol
LogP4.51
Rot. Bonds14

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

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125060562) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID125060562
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H43N3O6S/c1-5-39-27-18-16-26(17-19-27)33(40(4,36)37)20-10-15-29(34)32(22-24-11-9-14-28(21-24)38-3)23(2)30(35)31-25-12-7-6-8-13-25/h9,11,14,16-19,21,23,25H,5-8,10,12-13,15,20,22H2,1-4H3,(H,31,35)/t23-/m1/s1
InChIKeySUOKPWKKIRIDBB-HSZRJFAPSA-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-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125058990
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 132630815
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132628214
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100608001
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125051353
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125049982

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125060562) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is SUOKPWKKIRIDBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-5-39-27-18-16-26(17-19-27)33(40(4,36)37)20-10-15-29(34)32(22-24-11-9-14-28(21-24)38-3)23(2)30(35)31-25-12-7-6-8-13-25/h9,11,14,16-19,21,23,25H,5-8,10,12-13,15,20,22H2,1-4H3,(H,31,35)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125060562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).