methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate

C21H24N4O3 — CID 146558910

IUPACmethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H24N4O3/c1-28-20(26)18(11-15-12-22-8-9-23-15)24-21(27)25-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-10,12,18H,2-7,11H2,1H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyFGUNQHITBYRPNX-GOSISDBHSA-N
MW380.45 g/mol
LogP2.36
Rot. Bonds5

About methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate (PubChem CID 146558910) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
PubChem CID146558910
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H24N4O3/c1-28-20(26)18(11-15-12-22-8-9-23-15)24-21(27)25-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-10,12,18H,2-7,11H2,1H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyFGUNQHITBYRPNX-GOSISDBHSA-N
XLogP2.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 157456061
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate
CID 162519026
1-pyrazin-2-yl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 108893816

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate (CID 146558910) is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate is COC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate?
The InChIKey is FGUNQHITBYRPNX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-28-20(26)18(11-15-12-22-8-9-23-15)24-21(27)25-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-10,12,18H,2-7,11H2,1H3,(H2,24,25,27)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate?
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate has a molecular weight of 380.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate is sourced from PubChem (CID 146558910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).