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

C24H32FN3O5S — CID 100561677

IUPAC(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O5S/c1-5-6-15-26-24(30)18(2)27(16-19-11-7-8-12-20(19)25)23(29)17-28(34(4,31)32)21-13-9-10-14-22(21)33-3/h7-14,18H,5-6,15-17H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyQLAQDQMUMBWOBD-GOSISDBHSA-N
MW493.60 g/mol
LogP2.93
Rot. Bonds12

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

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 100561677) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID100561677
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O5S/c1-5-6-15-26-24(30)18(2)27(16-19-11-7-8-12-20(19)25)23(29)17-28(34(4,31)32)21-13-9-10-14-22(21)33-3/h7-14,18H,5-6,15-17H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyQLAQDQMUMBWOBD-GOSISDBHSA-N
XLogP2.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151578
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
(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560411
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100564196
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205252
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133151631
(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561052
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151593
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132727033
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132618773

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 100561677) is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is QLAQDQMUMBWOBD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-5-6-15-26-24(30)18(2)27(16-19-11-7-8-12-20(19)25)23(29)17-28(34(4,31)32)21-13-9-10-14-22(21)33-3/h7-14,18H,5-6,15-17H2,1-4H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 493.60 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100561677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).