N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C34H43N3O4S — CID 133263629

IUPACN-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H43N3O4S/c1-3-27-20-22-31(23-21-27)37(42(2,40)41)24-12-19-33(38)36(26-29-15-8-5-9-16-29)32(25-28-13-6-4-7-14-28)34(39)35-30-17-10-11-18-30/h4-9,13-16,20-23,30,32H,3,10-12,17-19,24-26H2,1-2H3,(H,35,39)
InChIKeyPCRPHDLTHLKUJB-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.49
Rot. Bonds14

About N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133263629) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
PubChem CID133263629
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC NameN-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H43N3O4S/c1-3-27-20-22-31(23-21-27)37(42(2,40)41)24-12-19-33(38)36(26-29-15-8-5-9-16-29)32(25-28-13-6-4-7-14-28)34(39)35-30-17-10-11-18-30/h4-9,13-16,20-23,30,32H,3,10-12,17-19,24-26H2,1-2H3,(H,35,39)
InChIKeyPCRPHDLTHLKUJB-UHFFFAOYSA-N
XLogP5.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125068416
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 133176205
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133175866
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133249738
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133249788
N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100507930
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100589685
N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132626871
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100574259
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133175792
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 133263629) is N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is PCRPHDLTHLKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-3-27-20-22-31(23-21-27)37(42(2,40)41)24-12-19-33(38)36(26-29-15-8-5-9-16-29)32(25-28-13-6-4-7-14-28)34(39)35-30-17-10-11-18-30/h4-9,13-16,20-23,30,32H,3,10-12,17-19,24-26H2,1-2H3,(H,35,39).
What are the key properties of N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 589.80 g/mol, XLogP of 5.49, 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-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133263629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).