(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C27H28Cl2FN3O4S — CID 125047382

IUPAC(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H28Cl2FN3O4S/c1-32(38(2,36)37)18-26(34)33(17-20-8-12-23(30)13-9-20)25(14-19-6-4-3-5-7-19)27(35)31-16-21-10-11-22(28)15-24(21)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,31,35)/t25-/m1/s1
InChIKeyZDIFSJQSNPCQMJ-RUZDIDTESA-N
MW580.51 g/mol
LogP4.28
Rot. Bonds11

About (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125047382) has the molecular formula C27H28Cl2FN3O4S and a molecular weight of 580.51 g/mol. Its IUPAC name is (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID125047382
Molecular FormulaC27H28Cl2FN3O4S
Molecular Weight580.51 g/mol
Exact Mass579.12
IUPAC Name(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H28Cl2FN3O4S/c1-32(38(2,36)37)18-26(34)33(17-20-8-12-23(30)13-9-20)25(14-19-6-4-3-5-7-19)27(35)31-16-21-10-11-22(28)15-24(21)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,31,35)/t25-/m1/s1
InChIKeyZDIFSJQSNPCQMJ-RUZDIDTESA-N
XLogP4.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

BnSO2-D-Phe(3,4-diCl)-Pro-NHBn
CID 10793236
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CID 44397121
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-(4-{1-[(2-fluoro-benzylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-2-oxo-ethyl]-propionamide
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(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
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(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-(methanesulfonamido)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 118711628
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N-(4-chlorobenzyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 989289
N~2~-(4-chlorobenzyl)-N~1~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide
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2-[benzyl(methyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4386904
(2S,5R)-2-benzyl-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2,5,6,9-tetrahydro-1H-1,4-diazonin-3-one
CID 44142185
(2S,5S)-2-benzyl-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2,5,6,9-tetrahydro-1H-1,4-diazonin-3-one
CID 44142186

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125047382) is (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is ZDIFSJQSNPCQMJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4S/c1-32(38(2,36)37)18-26(34)33(17-20-8-12-23(30)13-9-20)25(14-19-6-4-3-5-7-19)27(35)31-16-21-10-11-22(28)15-24(21)29/h3-13,15,25H,14,16-18H2,1-2H3,(H,31,35)/t25-/m1/s1.
What are the key properties of (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
(2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 580.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125047382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).