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

C28H41N3O4S — CID 125071040

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-11-8-10-21(3)16-25)27(32)12-9-15-31(36(7,34)35)26-14-13-22(4)23(5)17-26/h8,10-11,13-14,16-17,20,24H,9,12,15,18-19H2,1-7H3,(H,29,33)/t24-/m1/s1
InChIKeyKBPKTIUSBNHOLE-XMMPIXPASA-N
MW515.72 g/mol
LogP4.35
Rot. Bonds12

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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125071040) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125071040
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-11-8-10-21(3)16-25)27(32)12-9-15-31(36(7,34)35)26-14-13-22(4)23(5)17-26/h8,10-11,13-14,16-17,20,24H,9,12,15,18-19H2,1-7H3,(H,29,33)/t24-/m1/s1
InChIKeyKBPKTIUSBNHOLE-XMMPIXPASA-N
XLogP4.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080426
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133151398
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132677993
N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133233112
N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986732
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133225485
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085409
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132680487
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132729702

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125071040) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is KBPKTIUSBNHOLE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-11-8-10-21(3)16-25)27(32)12-9-15-31(36(7,34)35)26-14-13-22(4)23(5)17-26/h8,10-11,13-14,16-17,20,24H,9,12,15,18-19H2,1-7H3,(H,29,33)/t24-/m1/s1.
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).