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

C20H22N4O5S — CID 7663434

IUPACmethyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C20H22N4O5S/c1-13(20(28)29-2)22-17(25)15-12-23(18(26)14-5-3-7-21-11-14)8-9-24(15)19(27)16-6-4-10-30-16/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyIWNZAJITAYJNMM-UKRRQHHQSA-N
MW430.49 g/mol
LogP0.79
Rot. Bonds5

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

methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 7663434) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID7663434
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namemethyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C20H22N4O5S/c1-13(20(28)29-2)22-17(25)15-12-23(18(26)14-5-3-7-21-11-14)8-9-24(15)19(27)16-6-4-10-30-16/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyIWNZAJITAYJNMM-UKRRQHHQSA-N
XLogP0.79
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 7663434) is methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is IWNZAJITAYJNMM-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13(20(28)29-2)22-17(25)15-12-23(18(26)14-5-3-7-21-11-14)8-9-24(15)19(27)16-6-4-10-30-16/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,22,25)/t13-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-4-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 430.49 g/mol, XLogP of 0.79, 5 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-(pyridine-3-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).