N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C33H43N3O4S — CID 133226965

IUPACN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C33H43N3O4S/c1-6-27(4)34-33(38)31(23-28-14-9-7-10-15-28)35(24-29-16-11-8-12-17-29)32(37)18-13-21-36(41(5,39)40)30-22-25(2)19-20-26(30)3/h7-12,14-17,19-20,22,27,31H,6,13,18,21,23-24H2,1-5H3,(H,34,38)
InChIKeyFAXPQRJHTQKCBQ-UHFFFAOYSA-N
MW577.79 g/mol
LogP5.40
Rot. Bonds14

About N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133226965) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID133226965
Molecular FormulaC33H43N3O4S
Molecular Weight577.79 g/mol
Exact Mass577.30
IUPAC NameN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C33H43N3O4S/c1-6-27(4)34-33(38)31(23-28-14-9-7-10-15-28)35(24-29-16-11-8-12-17-29)32(37)18-13-21-36(41(5,39)40)30-22-25(2)19-20-26(30)3/h7-12,14-17,19-20,22,27,31H,6,13,18,21,23-24H2,1-5H3,(H,34,38)
InChIKeyFAXPQRJHTQKCBQ-UHFFFAOYSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 125102125
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125110719
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-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227684
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125102102
N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257509
N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642525
N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640482
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125107546
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125109595
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125109596
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100596084

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 133226965) is N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FAXPQRJHTQKCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-6-27(4)34-33(38)31(23-28-14-9-7-10-15-28)35(24-29-16-11-8-12-17-29)32(37)18-13-21-36(41(5,39)40)30-22-25(2)19-20-26(30)3/h7-12,14-17,19-20,22,27,31H,6,13,18,21,23-24H2,1-5H3,(H,34,38).
What are the key properties of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133226965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).