N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide

C36H40FN3O5S — CID 133263093

IUPACN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C36H40FN3O5S/c1-36(2,3)38-35(42)33(23-27-13-7-5-8-14-27)39(24-29-17-11-12-18-32(29)37)34(41)25-40(46(4,43)44)30-19-21-31(22-20-30)45-26-28-15-9-6-10-16-28/h5-22,33H,23-26H2,1-4H3,(H,38,42)
InChIKeyCOSUZVOZGPVJQP-UHFFFAOYSA-N
MW645.80 g/mol
LogP5.73
Rot. Bonds13

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133263093) has the molecular formula C36H40FN3O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133263093
Molecular FormulaC36H40FN3O5S
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C36H40FN3O5S/c1-36(2,3)38-35(42)33(23-27-13-7-5-8-14-27)39(24-29-17-11-12-18-32(29)37)34(41)25-40(46(4,43)44)30-19-21-31(22-20-30)45-26-28-15-9-6-10-16-28/h5-22,33H,23-26H2,1-4H3,(H,38,42)
InChIKeyCOSUZVOZGPVJQP-UHFFFAOYSA-N
XLogP5.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100609252
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263096
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263059
(2S)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100645904
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132633568
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094798
(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100510601
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125109209
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147866
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133147888
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097644
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263056

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133263093) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is COSUZVOZGPVJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5S/c1-36(2,3)38-35(42)33(23-27-13-7-5-8-14-27)39(24-29-17-11-12-18-32(29)37)34(41)25-40(46(4,43)44)30-19-21-31(22-20-30)45-26-28-15-9-6-10-16-28/h5-22,33H,23-26H2,1-4H3,(H,38,42).
What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 645.80 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).