(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40FN3O4S — CID 125088487

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H40FN3O4S/c1-26(2)23-38-36(42)34(22-29-11-7-5-8-12-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-27(3)15-16-28(33)4)45(43,44)32-13-9-6-10-14-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1
InChIKeyUVYXVKSZHRCNEY-UUWRZZSWSA-N
MW629.80 g/mol
LogP6.05
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125088487) has the molecular formula C36H40FN3O4S and a molecular weight of 629.80 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125088487
Molecular FormulaC36H40FN3O4S
Molecular Weight629.80 g/mol
Exact Mass629.27
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H40FN3O4S/c1-26(2)23-38-36(42)34(22-29-11-7-5-8-12-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-27(3)15-16-28(33)4)45(43,44)32-13-9-6-10-14-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1
InChIKeyUVYXVKSZHRCNEY-UUWRZZSWSA-N
XLogP6.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233255
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739304
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514414
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172586
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233335
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132738168
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172633
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172630
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171562
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132638296
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125083569
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125088487) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is UVYXVKSZHRCNEY-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H40FN3O4S/c1-26(2)23-38-36(42)34(22-29-11-7-5-8-12-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-27(3)15-16-28(33)4)45(43,44)32-13-9-6-10-14-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 629.80 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125088487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).