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

C27H39N3O6S — CID 132734479

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H39N3O6S/c1-20(26(32)28-27(2,3)4)29(19-21-10-14-23(35-5)15-11-21)25(31)9-8-18-30(37(7,33)34)22-12-16-24(36-6)17-13-22/h10-17,20H,8-9,18-19H2,1-7H3,(H,28,32)
InChIKeyMWWIJGDXRDXUFN-UHFFFAOYSA-N
MW533.69 g/mol
LogP3.58
Rot. Bonds12

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

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 132734479) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID132734479
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H39N3O6S/c1-20(26(32)28-27(2,3)4)29(19-21-10-14-23(35-5)15-11-21)25(31)9-8-18-30(37(7,33)34)22-12-16-24(36-6)17-13-22/h10-17,20H,8-9,18-19H2,1-7H3,(H,28,32)
InChIKeyMWWIJGDXRDXUFN-UHFFFAOYSA-N
XLogP3.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734015
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125059254
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
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
4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720230
4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125046741
4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132680522
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125055382
N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125048413
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (CID 132734479) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is MWWIJGDXRDXUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-20(26(32)28-27(2,3)4)29(19-21-10-14-23(35-5)15-11-21)25(31)9-8-18-30(37(7,33)34)22-12-16-24(36-6)17-13-22/h10-17,20H,8-9,18-19H2,1-7H3,(H,28,32).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 533.69 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132734479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).