N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C28H41N3O5S — CID 132734006

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H41N3O5S/c1-20-12-9-15-25(21(20)2)31(37(8,34)35)17-11-16-26(32)30(22(3)27(33)29-28(4,5)6)19-23-13-10-14-24(18-23)36-7/h9-10,12-15,18,22H,11,16-17,19H2,1-8H3,(H,29,33)
InChIKeyBVZYIUORSFQWTA-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.19
Rot. Bonds11

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 132734006) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID132734006
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H41N3O5S/c1-20-12-9-15-25(21(20)2)31(37(8,34)35)17-11-16-26(32)30(22(3)27(33)29-28(4,5)6)19-23-13-10-14-24(18-23)36-7/h9-10,12-15,18,22H,11,16-17,19H2,1-8H3,(H,29,33)
InChIKeyBVZYIUORSFQWTA-UHFFFAOYSA-N
XLogP4.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082950
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125061222
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125055382
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125051353
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417
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-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100607883
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125053454

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 132734006) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is BVZYIUORSFQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-20-12-9-15-25(21(20)2)31(37(8,34)35)17-11-16-26(32)30(22(3)27(33)29-28(4,5)6)19-23-13-10-14-24(18-23)36-7/h9-10,12-15,18,22H,11,16-17,19H2,1-8H3,(H,29,33).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132734006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).