2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide

C28H38Cl2N4O3 — CID 44562324

IUPAC2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1
InChIInChI=1S/C28H38Cl2N4O3/c1-5-28(37,6-2)21-9-7-8-10-24(21)33-13-15-34(16-14-33)25(35)23(32-26(36)27(3,4)31)17-19-11-12-20(29)18-22(19)30/h7-12,18,23,37H,5-6,13-17,31H2,1-4H3,(H,32,36)/t23-/m1/s1
InChIKeyQFLBFNKELTVWCI-HSZRJFAPSA-N
MW549.54 g/mol
LogP4.11
Rot. Bonds9

About 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 44562324) has the molecular formula C28H38Cl2N4O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID44562324
Molecular FormulaC28H38Cl2N4O3
Molecular Weight549.54 g/mol
Exact Mass548.23
IUPAC Name2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1
InChIInChI=1S/C28H38Cl2N4O3/c1-5-28(37,6-2)21-9-7-8-10-24(21)33-13-15-34(16-14-33)25(35)23(32-26(36)27(3,4)31)17-19-11-12-20(29)18-22(19)30/h7-12,18,23,37H,5-6,13-17,31H2,1-4H3,(H,32,36)/t23-/m1/s1
InChIKeyQFLBFNKELTVWCI-HSZRJFAPSA-N
XLogP4.11
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1R)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11249788
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
3-[2-(carbamoylamino)phenyl]-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889023
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 57889047
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11237928
3-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(1-hydroxy-3-methylbutyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 25058412
N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(1-hydroxy-3-methylbutyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(dimethylamino)acetamide
CID 25211670
N-[(2R)-1-[4-[2-[(1R)-1-amino-3-methylbutyl]-4-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]acetamide
CID 44434551
(R)-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(methylamino)acetamide
CID 44562286
(R)-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(dimethylamino)acetamide
CID 44562287
(S)-2-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44562288
(R)-2-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44562289

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide (CID 44562324) is 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide is CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1.
What is the InChIKey of 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is QFLBFNKELTVWCI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38Cl2N4O3/c1-5-28(37,6-2)21-9-7-8-10-24(21)33-13-15-34(16-14-33)25(35)23(32-26(36)27(3,4)31)17-19-11-12-20(29)18-22(19)30/h7-12,18,23,37H,5-6,13-17,31H2,1-4H3,(H,32,36)/t23-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 549.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 44562324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).