N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

C32H36Cl2FN3O4S — CID 125100883

IUPACN-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-18-8-7-17-28(29)35)20-10-19-31(39)37(22-25-26(33)15-9-16-27(25)34)30(21-23-11-3-2-4-12-23)32(40)36-24-13-5-6-14-24/h2-4,7-9,11-12,15-18,24,30H,5-6,10,13-14,19-22H2,1H3,(H,36,40)/t30-/m1/s1
InChIKeyTZWHNXPZLJLNFI-SSEXGKCCSA-N
MW648.63 g/mol
LogP6.38
Rot. Bonds13

About N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125100883) has the molecular formula C32H36Cl2FN3O4S and a molecular weight of 648.63 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID125100883
Molecular FormulaC32H36Cl2FN3O4S
Molecular Weight648.63 g/mol
Exact Mass647.18
IUPAC NameN-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-18-8-7-17-28(29)35)20-10-19-31(39)37(22-25-26(33)15-9-16-27(25)34)30(21-23-11-3-2-4-12-23)32(40)36-24-13-5-6-14-24/h2-4,7-9,11-12,15-18,24,30H,5-6,10,13-14,19-22H2,1H3,(H,36,40)/t30-/m1/s1
InChIKeyTZWHNXPZLJLNFI-SSEXGKCCSA-N
XLogP6.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133212578
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100663368
N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100508207
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133261242
N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125090287
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100537754
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125080929
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133261222
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125103574
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125094721
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100705493
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125112481

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 125100883) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F.
What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is TZWHNXPZLJLNFI-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-18-8-7-17-28(29)35)20-10-19-31(39)37(22-25-26(33)15-9-16-27(25)34)30(21-23-11-3-2-4-12-23)32(40)36-24-13-5-6-14-24/h2-4,7-9,11-12,15-18,24,30H,5-6,10,13-14,19-22H2,1H3,(H,36,40)/t30-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 648.63 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125100883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).