N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H35N3O5S — CID 125048413

IUPACN-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H35N3O5S/c1-19(2)26-25(30)20(3)27(18-21-13-15-23(33-4)16-14-21)24(29)12-9-17-28(34(5,31)32)22-10-7-6-8-11-22/h6-8,10-11,13-16,19-20H,9,12,17-18H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyMHQACCMZRATUHY-HXUWFJFHSA-N
MW489.64 g/mol
LogP3.18
Rot. Bonds12

About N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125048413) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID125048413
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H35N3O5S/c1-19(2)26-25(30)20(3)27(18-21-13-15-23(33-4)16-14-21)24(29)12-9-17-28(34(5,31)32)22-10-7-6-8-11-22/h6-8,10-11,13-16,19-20H,9,12,17-18H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyMHQACCMZRATUHY-HXUWFJFHSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132680522
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
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132944108
N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055549
2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132676259
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125084524
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045314
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132621506
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720178
N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132689287

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125048413) is N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is MHQACCMZRATUHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19(2)26-25(30)20(3)27(18-21-13-15-23(33-4)16-14-21)24(29)12-9-17-28(34(5,31)32)22-10-7-6-8-11-22/h6-8,10-11,13-16,19-20H,9,12,17-18H2,1-5H3,(H,26,30)/t20-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125048413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).