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

C27H36Cl2N4O3 — CID 44562286

IUPACN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CNC)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)18-30-3)16-19-10-11-20(28)17-22(19)29/h6-11,17,23,30,36H,4-5,12-16,18H2,1-3H3,(H,31,34)/t23-/m1/s1
InChIKeyMJKLLGKVAALUJE-HSZRJFAPSA-N
MW535.52 g/mol
LogP3.60
Rot. Bonds10

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

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide (PubChem CID 44562286) has the molecular formula C27H36Cl2N4O3 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
PubChem CID44562286
Molecular FormulaC27H36Cl2N4O3
Molecular Weight535.52 g/mol
Exact Mass534.22
IUPAC NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
SMILESCCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CNC)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)18-30-3)16-19-10-11-20(28)17-22(19)29/h6-11,17,23,30,36H,4-5,12-16,18H2,1-3H3,(H,31,34)/t23-/m1/s1
InChIKeyMJKLLGKVAALUJE-HSZRJFAPSA-N
XLogP3.60
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide (CID 44562286) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide is CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CNC)CC1.
What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?
The InChIKey is MJKLLGKVAALUJE-HSZRJFAPSA-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)18-30-3)16-19-10-11-20(28)17-22(19)29/h6-11,17,23,30,36H,4-5,12-16,18H2,1-3H3,(H,31,34)/t23-/m1/s1.
What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide has a molecular weight of 535.52 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 44562286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).