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

C27H36Cl2N4O3 — CID 44562289

IUPAC(2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](C)N)CC1
InChIInChI=1S/C27H36Cl2N4O3/c1-4-27(36,5-2)21-8-6-7-9-24(21)32-12-14-33(15-13-32)26(35)23(31-25(34)18(3)30)16-19-10-11-20(28)17-22(19)29/h6-11,17-18,23,36H,4-5,12-16,30H2,1-3H3,(H,31,34)/t18-,23-/m1/s1
InChIKeyMJAIWXAOAFNJHI-WZONZLPQSA-N
MW535.52 g/mol
LogP3.72
Rot. Bonds9

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

(2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 44562289) has the molecular formula C27H36Cl2N4O3 and a molecular weight of 535.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID44562289
Molecular FormulaC27H36Cl2N4O3
Molecular Weight535.52 g/mol
Exact Mass534.22
IUPAC Name(2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](C)N)CC1
InChIInChI=1S/C27H36Cl2N4O3/c1-4-27(36,5-2)21-8-6-7-9-24(21)32-12-14-33(15-13-32)26(35)23(31-25(34)18(3)30)16-19-10-11-20(28)17-22(19)29/h6-11,17-18,23,36H,4-5,12-16,30H2,1-3H3,(H,31,34)/t18-,23-/m1/s1
InChIKeyMJAIWXAOAFNJHI-WZONZLPQSA-N
XLogP3.72
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

1-((R)-1-(4-(2-((S)-1-(3-aminopropylamino)-3-methylbutyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433276
(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
1-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-((S)-3-methyl-1-(2-(methylamino)ethylamino)butyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433272
N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)phenyl)-3-methylbutyl)-2-(methylamino)acetamide
CID 44433285
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 44562289) is (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](C)N)CC1.
What is the InChIKey of (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is MJAIWXAOAFNJHI-WZONZLPQSA-N. The full InChI is InChI=1S/C27H36Cl2N4O3/c1-4-27(36,5-2)21-8-6-7-9-24(21)32-12-14-33(15-13-32)26(35)23(31-25(34)18(3)30)16-19-10-11-20(28)17-22(19)29/h6-11,17-18,23,36H,4-5,12-16,30H2,1-3H3,(H,31,34)/t18-,23-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
(2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 535.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 44562289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).