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

C26H36FN3O4S — CID 100546310

IUPACN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-11-9-19(2)10-12-22)25(31)8-7-17-30(35(5,33)34)24-15-13-23(27)14-16-24/h9-16,20-21H,6-8,17-18H2,1-5H3,(H,28,32)/t20-,21+/m0/s1
InChIKeyAPBRURYUNNUDBZ-LEWJYISDSA-N
MW505.66 g/mol
LogP4.01
Rot. Bonds12

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

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 100546310) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID100546310
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC NameN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-11-9-19(2)10-12-22)25(31)8-7-17-30(35(5,33)34)24-15-13-23(27)14-16-24/h9-16,20-21H,6-8,17-18H2,1-5H3,(H,28,32)/t20-,21+/m0/s1
InChIKeyAPBRURYUNNUDBZ-LEWJYISDSA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125069628
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132724365
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125084417
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574500
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574540
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132734031
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 100546310) is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is APBRURYUNNUDBZ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-11-9-19(2)10-12-22)25(31)8-7-17-30(35(5,33)34)24-15-13-23(27)14-16-24/h9-16,20-21H,6-8,17-18H2,1-5H3,(H,28,32)/t20-,21+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 505.66 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).