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

C26H36FN3O4S — CID 125103786

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-17-30(35(5,33)34)23-15-13-19(2)14-16-23/h7-8,10-11,13-16,20-21H,6,9,12,17-18H2,1-5H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyJOWABVDOYBYUPX-RTWAWAEBSA-N
MW505.66 g/mol
LogP4.01
Rot. Bonds12

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

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125103786) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125103786
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-17-30(35(5,33)34)23-15-13-19(2)14-16-23/h7-8,10-11,13-16,20-21H,6,9,12,17-18H2,1-5H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyJOWABVDOYBYUPX-RTWAWAEBSA-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-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125094383
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125111126
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546310
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125110087
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125103474
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100582365
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226046
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100557548
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125109690
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103437
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096879

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125103786) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is JOWABVDOYBYUPX-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-6-20(3)28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-17-30(35(5,33)34)23-15-13-19(2)14-16-23/h7-8,10-11,13-16,20-21H,6,9,12,17-18H2,1-5H3,(H,28,32)/t20-,21+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)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-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125103786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).