N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C28H45ClN6O3 — CID 146448094

IUPACN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C(C)(C)N)CC2)CC1
InChIInChI=1S/C28H45ClN6O3/c1-20(2)19-35(24-10-12-32(13-11-24)21(3)36)34-16-14-33(15-17-34)26(37)25(31-27(38)28(4,5)30)18-22-6-8-23(29)9-7-22/h6-9,20,24-25H,10-19,30H2,1-5H3,(H,31,38)/t25-/m1/s1
InChIKeyCOWYHZCZUOEEBF-RUZDIDTESA-N
MW549.16 g/mol
LogP2.13
Rot. Bonds9

About N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 146448094) has the molecular formula C28H45ClN6O3 and a molecular weight of 549.16 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID146448094
Molecular FormulaC28H45ClN6O3
Molecular Weight549.16 g/mol
Exact Mass548.32
IUPAC NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C(C)(C)N)CC2)CC1
InChIInChI=1S/C28H45ClN6O3/c1-20(2)19-35(24-10-12-32(13-11-24)21(3)36)34-16-14-33(15-17-34)26(37)25(31-27(38)28(4,5)30)18-22-6-8-23(29)9-7-22/h6-9,20,24-25H,10-19,30H2,1-5H3,(H,31,38)/t25-/m1/s1
InChIKeyCOWYHZCZUOEEBF-RUZDIDTESA-N
XLogP2.13
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.16
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Related Compounds

2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide
CID 156545188
N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide
CID 146448236
3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 75153425
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide
CID 68637304
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 68637069
N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide
CID 75153510
N-[1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-(2-fluorophenyl)propanamide
CID 75153234
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 75153579
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264
N-[(2R)-1-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68558782
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 146448094) is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C(C)(C)N)CC2)CC1.
What is the InChIKey of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is COWYHZCZUOEEBF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H45ClN6O3/c1-20(2)19-35(24-10-12-32(13-11-24)21(3)36)34-16-14-33(15-17-34)26(37)25(31-27(38)28(4,5)30)18-22-6-8-23(29)9-7-22/h6-9,20,24-25H,10-19,30H2,1-5H3,(H,31,38)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 549.16 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 146448094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).