N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H41N3O4S — CID 125074733

IUPACN-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C32H41N3O4S/c1-24(2)33-32(37)30(22-27-15-8-6-9-16-27)34(23-28-17-10-7-11-18-28)31(36)20-13-21-35(40(5,38)39)29-19-12-14-25(3)26(29)4/h6-12,14-19,24,30H,13,20-23H2,1-5H3,(H,33,37)/t30-/m1/s1
InChIKeyVCIHYWZHYIRCOC-SSEXGKCCSA-N
MW563.76 g/mol
LogP5.01
Rot. Bonds13

About N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125074733) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID125074733
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC NameN-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1C
InChIInChI=1S/C32H41N3O4S/c1-24(2)33-32(37)30(22-27-15-8-6-9-16-27)34(23-28-17-10-7-11-18-28)31(36)20-13-21-35(40(5,38)39)29-19-12-14-25(3)26(29)4/h6-12,14-19,24,30H,13,20-23H2,1-5H3,(H,33,37)/t30-/m1/s1
InChIKeyVCIHYWZHYIRCOC-SSEXGKCCSA-N
XLogP5.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133265494
N-benzyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125065190
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100511661
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125076749
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678007
N-benzyl-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133146711
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125066362
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125070989
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227706
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125072241
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132629804
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125109417

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125074733) is N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1C.
What is the InChIKey of N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is VCIHYWZHYIRCOC-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-24(2)33-32(37)30(22-27-15-8-6-9-16-27)34(23-28-17-10-7-11-18-28)31(36)20-13-21-35(40(5,38)39)29-19-12-14-25(3)26(29)4/h6-12,14-19,24,30H,13,20-23H2,1-5H3,(H,33,37)/t30-/m1/s1.
What are the key properties of N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 563.76 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125074733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).