N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

C32H41N3O4S — CID 133233112

IUPACN-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C32H41N3O4S/c1-25(2)23-33-32(37)30(22-27-14-7-5-8-15-27)34(24-28-16-11-13-26(3)21-28)31(36)19-12-20-35(40(4,38)39)29-17-9-6-10-18-29/h5-11,13-18,21,25,30H,12,19-20,22-24H2,1-4H3,(H,33,37)
InChIKeyQMQWWOHTJMJNKI-UHFFFAOYSA-N
MW563.76 g/mol
LogP4.95
Rot. Bonds14

About N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 133233112) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID133233112
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC NameN-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C32H41N3O4S/c1-25(2)23-33-32(37)30(22-27-14-7-5-8-15-27)34(24-28-16-11-13-26(3)21-28)31(36)19-12-20-35(40(4,38)39)29-17-9-6-10-18-29/h5-11,13-18,21,25,30H,12,19-20,22-24H2,1-4H3,(H,33,37)
InChIKeyQMQWWOHTJMJNKI-UHFFFAOYSA-N
XLogP4.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089763
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100596931
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
4-(3-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125064374
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133153353
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089327
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100597672
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227684
N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741487
N-benzyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100663779
4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626850
N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133171157

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (CID 133233112) is N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is QMQWWOHTJMJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-25(2)23-33-32(37)30(22-27-14-7-5-8-15-27)34(24-28-16-11-13-26(3)21-28)31(36)19-12-20-35(40(4,38)39)29-17-9-6-10-18-29/h5-11,13-18,21,25,30H,12,19-20,22-24H2,1-4H3,(H,33,37).
What are the key properties of N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 563.76 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133233112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).