(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C25H34FN3O4S — CID 100560411

IUPAC(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O4S/c1-5-7-16-27-25(31)19(3)28(17-21-13-8-10-14-22(21)26)24(30)18-29(34(4,32)33)23-15-11-9-12-20(23)6-2/h8-15,19H,5-7,16-18H2,1-4H3,(H,27,31)/t19-/m1/s1
InChIKeyCBTAZXNZAJIQPE-LJQANCHMSA-N
MW491.63 g/mol
LogP3.49
Rot. Bonds12

About (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100560411) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100560411
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC Name(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O4S/c1-5-7-16-27-25(31)19(3)28(17-21-13-8-10-14-22(21)26)24(30)18-29(34(4,32)33)23-15-11-9-12-20(23)6-2/h8-15,19H,5-7,16-18H2,1-4H3,(H,27,31)/t19-/m1/s1
InChIKeyCBTAZXNZAJIQPE-LJQANCHMSA-N
XLogP3.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561677
N-butyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151578
(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561052
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151589
(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100564499
N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151587
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560788
N-cyclohexyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174754
N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726570
N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 133151596

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100560411) is (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is CBTAZXNZAJIQPE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-5-7-16-27-25(31)19(3)28(17-21-13-8-10-14-22(21)26)24(30)18-29(34(4,32)33)23-15-11-9-12-20(23)6-2/h8-15,19H,5-7,16-18H2,1-4H3,(H,27,31)/t19-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 491.63 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100560411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).