N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H35N3O5S — CID 100521719

IUPACN-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-5-16-26-25(30)20(2)27(19-21-11-9-14-23(18-21)33-3)24(29)15-10-17-28(34(4,31)32)22-12-7-6-8-13-22/h6-9,11-14,18,20H,5,10,15-17,19H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyZCACWOBKFLOMAF-FQEVSTJZSA-N
MW489.64 g/mol
LogP3.18
Rot. Bonds13

About N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100521719) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID100521719
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-5-16-26-25(30)20(2)27(19-21-11-9-14-23(18-21)33-3)24(29)15-10-17-28(34(4,31)32)22-12-7-6-8-13-22/h6-9,11-14,18,20H,5,10,15-17,19H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyZCACWOBKFLOMAF-FQEVSTJZSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
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

N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132680504
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682648
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100528863
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125055382
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100571512
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132680489
N-benzyl-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132629583
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100520979
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132680487
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100519259

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100521719) is N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is ZCACWOBKFLOMAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-5-16-26-25(30)20(2)27(19-21-11-9-14-23(18-21)33-3)24(29)15-10-17-28(34(4,31)32)22-12-7-6-8-13-22/h6-9,11-14,18,20H,5,10,15-17,19H2,1-4H3,(H,26,30)/t20-/m0/s1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100521719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).