methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C21H24N4O5S — CID 7052054

IUPACmethyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N4O5S/c1-14(26)24-8-9-25(20(28)18-6-4-10-31-18)17(13-24)19(27)23-16(21(29)30-2)11-15-5-3-7-22-12-15/h3-7,10,12,16-17H,8-9,11,13H2,1-2H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyLPGUXGPWJHLZCE-IAGOWNOFSA-N
MW444.51 g/mol
LogP0.72
Rot. Bonds6

About methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 7052054) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID7052054
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Namemethyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N4O5S/c1-14(26)24-8-9-25(20(28)18-6-4-10-31-18)17(13-24)19(27)23-16(21(29)30-2)11-15-5-3-7-22-12-15/h3-7,10,12,16-17H,8-9,11,13H2,1-2H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyLPGUXGPWJHLZCE-IAGOWNOFSA-N
XLogP0.72
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Cefalonium
CID 21743
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
CID 24818196
3-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 9805222
3-{[5-(3-Guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 9954358
2-{[1-((R)-2-Mercapto-hexanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972252
2-{[1-((S)-2-Mercapto-hexanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972253
2-{[1-(2-Mercapto-pentanoylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 12972254
3-(2-{[5-(3-Benzyl-ureido)-thiophene-2-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 44278548
2-[[1-[[(2R)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 44334175
2-{[1-((S)-2-Mercapto-4-methylsulfanyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-(6-thiophen-3-yl-pyridin-3-yl)-propionic acid
CID 44334502
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thieno[2,3-b]pyridine-2-carboxamido)pentanoate
CID 44550729
4-Methyl-N-{1-[(pyridin-3-ylmethyl)-carbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 2874132

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 7052054) is methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is LPGUXGPWJHLZCE-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-14(26)24-8-9-25(20(28)18-6-4-10-31-18)17(13-24)19(27)23-16(21(29)30-2)11-15-5-3-7-22-12-15/h3-7,10,12,16-17H,8-9,11,13H2,1-2H3,(H,23,27)/t16-,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 444.51 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 7052054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).