4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H39N3O5S — CID 125081351

IUPAC4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-28-27(32)22(4)29(19-23-14-12-21(3)13-15-23)26(31)11-8-16-30(36(6,33)34)24-9-7-10-25(17-24)35-5/h7,9-10,12-15,17,20,22H,8,11,16,18-19H2,1-6H3,(H,28,32)/t22-/m1/s1
InChIKeyVBESZXWMJPZXCO-JOCHJYFZSA-N
MW517.69 g/mol
LogP3.74
Rot. Bonds13

About 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125081351) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125081351
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-28-27(32)22(4)29(19-23-14-12-21(3)13-15-23)26(31)11-8-16-30(36(6,33)34)24-9-7-10-25(17-24)35-5/h7,9-10,12-15,17,20,22H,8,11,16,18-19H2,1-6H3,(H,28,32)/t22-/m1/s1
InChIKeyVBESZXWMJPZXCO-JOCHJYFZSA-N
XLogP3.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
(2R)-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070142
N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132744122
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073901
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100528863
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735628
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132680504
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172848
(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074730

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125081351) is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is VBESZXWMJPZXCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20(2)18-28-27(32)22(4)29(19-23-14-12-21(3)13-15-23)26(31)11-8-16-30(36(6,33)34)24-9-7-10-25(17-24)35-5/h7,9-10,12-15,17,20,22H,8,11,16,18-19H2,1-6H3,(H,28,32)/t22-/m1/s1.
What are the key properties of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125081351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).