methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate

C17H22N4O5 — CID 162913099

IUPACmethyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O
InChIInChI=1S/C17H22N4O5/c1-11(17(25)26-3)19-15(23)14-10-20(7-8-21(14)12(2)22)16(24)13-5-4-6-18-9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,23)/t11-,14+/m1/s1
InChIKeyWWBMWNZXSUFZEH-RISCZKNCSA-N
MW362.39 g/mol
LogP-0.57
Rot. Bonds4

About methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 162913099) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID162913099
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namemethyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O
InChIInChI=1S/C17H22N4O5/c1-11(17(25)26-3)19-15(23)14-10-20(7-8-21(14)12(2)22)16(24)13-5-4-6-18-9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,23)/t11-,14+/m1/s1
InChIKeyWWBMWNZXSUFZEH-RISCZKNCSA-N
XLogP-0.57
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
CID 163074423
methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
CID 163039377
methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162804532
methyl 1-(cyclopentanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783659
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
(2S)-1-acetyl-4-(pyridine-4-carbonyl)piperazine-2-carboxamide
CID 124948999
methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 78449005
methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162805669
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
methyl (2S)-1-(piperidine-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 163173658

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 162913099) is methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is WWBMWNZXSUFZEH-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-11(17(25)26-3)19-15(23)14-10-20(7-8-21(14)12(2)22)16(24)13-5-4-6-18-9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,23)/t11-,14+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 362.39 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162913099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).