(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H37Cl2N3O4S — CID 125077987

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-5-23-11-15-27(16-12-23)36(41(4,39)40)21-30(37)35(20-25-13-14-26(32)18-28(25)33)29(31(38)34-19-22(2)3)17-24-9-7-6-8-10-24/h6-16,18,22,29H,5,17,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1
InChIKeyFVGZDOMRBMMSMM-GDLZYMKVSA-N
MW618.63 g/mol
LogP5.73
Rot. Bonds13

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125077987) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125077987
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-5-23-11-15-27(16-12-23)36(41(4,39)40)21-30(37)35(20-25-13-14-26(32)18-28(25)33)29(31(38)34-19-22(2)3)17-24-9-7-6-8-10-24/h6-16,18,22,29H,5,17,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1
InChIKeyFVGZDOMRBMMSMM-GDLZYMKVSA-N
XLogP5.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173676
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125074513
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125081288
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125094682
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086938
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173767
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076027
N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206770
2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173785
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744038
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643800
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125077987) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is FVGZDOMRBMMSMM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-5-23-11-15-27(16-12-23)36(41(4,39)40)21-30(37)35(20-25-13-14-26(32)18-28(25)33)29(31(38)34-19-22(2)3)17-24-9-7-6-8-10-24/h6-16,18,22,29H,5,17,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 618.63 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125077987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).