[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C25H32N4O5 — CID 41446390

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)C(C)C)cc1
InChIInChI=1S/C25H32N4O5/c1-4-33-20-10-8-19(9-11-20)24(31)27-23(18(2)3)25(32)34-17-22(30)29-15-13-28(14-16-29)21-7-5-6-12-26-21/h5-12,18,23H,4,13-17H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyMUNWPLQSWGFTGO-QHCPKHFHSA-N
MW468.55 g/mol
LogP2.13
Rot. Bonds9

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 41446390) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID41446390
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)C(C)C)cc1
InChIInChI=1S/C25H32N4O5/c1-4-33-20-10-8-19(9-11-20)24(31)27-23(18(2)3)25(32)34-17-22(30)29-15-13-28(14-16-29)21-7-5-6-12-26-21/h5-12,18,23H,4,13-17H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyMUNWPLQSWGFTGO-QHCPKHFHSA-N
XLogP2.13
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-ethoxy-N-[(2R)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100171
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
N-(4-ethoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950910
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109044082
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
4-ethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 9243282
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 41446390) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is MUNWPLQSWGFTGO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-4-33-20-10-8-19(9-11-20)24(31)27-23(18(2)3)25(32)34-17-22(30)29-15-13-28(14-16-29)21-7-5-6-12-26-21/h5-12,18,23H,4,13-17H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 468.55 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 41446390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).