N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C26H36FN3O4S — CID 100638424

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-20(2)28-26(32)21(3)29(19-17-22-12-7-6-8-13-22)25(31)16-11-18-30(35(4,33)34)24-15-10-9-14-23(24)27/h6-10,12-15,20-21H,5,11,16-19H2,1-4H3,(H,28,32)/t20-,21-/m1/s1
InChIKeyALZKWOXLBFAJSD-NHCUHLMSSA-N
MW505.66 g/mol
LogP3.75
Rot. Bonds13

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 100638424) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID100638424
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-20(2)28-26(32)21(3)29(19-17-22-12-7-6-8-13-22)25(31)16-11-18-30(35(4,33)34)24-15-10-9-14-23(24)27/h6-10,12-15,20-21H,5,11,16-19H2,1-4H3,(H,28,32)/t20-,21-/m1/s1
InChIKeyALZKWOXLBFAJSD-NHCUHLMSSA-N
XLogP3.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098214
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098213
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132727072
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
N-benzyl-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646729
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725801
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125070110
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726214

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 100638424) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is ALZKWOXLBFAJSD-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-5-20(2)28-26(32)21(3)29(19-17-22-12-7-6-8-13-22)25(31)16-11-18-30(35(4,33)34)24-15-10-9-14-23(24)27/h6-10,12-15,20-21H,5,11,16-19H2,1-4H3,(H,28,32)/t20-,21-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 505.66 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100638424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).