N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

C27H32FN3O4S — CID 133225962

IUPACN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32FN3O4S/c1-5-19(2)29-27(33)20(3)30(17-22-12-7-9-15-24(22)28)26(32)18-31(36(4,34)35)25-16-10-13-21-11-6-8-14-23(21)25/h6-16,19-20H,5,17-18H2,1-4H3,(H,29,33)
InChIKeyIPWLBFOTIZJLPX-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.08
Rot. Bonds10

About N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (PubChem CID 133225962) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
PubChem CID133225962
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32FN3O4S/c1-5-19(2)29-27(33)20(3)30(17-22-12-7-9-15-24(22)28)26(32)18-31(36(4,34)35)25-16-10-13-21-11-6-8-14-23(21)25/h6-16,19-20H,5,17-18H2,1-4H3,(H,29,33)
InChIKeyIPWLBFOTIZJLPX-UHFFFAOYSA-N
XLogP4.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100553408
2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205219
N-butan-2-yl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132724355
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125092810
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125072703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100544440
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125068140
(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112310
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125109690
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728277
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096879
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (CID 133225962) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The InChIKey is IPWLBFOTIZJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-5-19(2)29-27(33)20(3)30(17-22-12-7-9-15-24(22)28)26(32)18-31(36(4,34)35)25-16-10-13-21-11-6-8-14-23(21)25/h6-16,19-20H,5,17-18H2,1-4H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide has a molecular weight of 513.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 133225962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).