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

C24H25N3O3 — CID 135331242

IUPACmethyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-8-10-16(14-25)11-9-15)26-24(29)27-22-19-6-2-4-17(19)13-18-5-3-7-20(18)22/h8-11,13,21H,2-7,12H2,1H3,(H2,26,27,29)/t21-/m1/s1
InChIKeyWBOHILIPUWTKDD-OAQYLSRUSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds5

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

methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate (PubChem CID 135331242) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
PubChem CID135331242
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-8-10-16(14-25)11-9-15)26-24(29)27-22-19-6-2-4-17(19)13-18-5-3-7-20(18)22/h8-11,13,21H,2-7,12H2,1H3,(H2,26,27,29)/t21-/m1/s1
InChIKeyWBOHILIPUWTKDD-OAQYLSRUSA-N
XLogP3.44
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The IUPAC name of methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate (CID 135331242) is methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate is COC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The InChIKey is WBOHILIPUWTKDD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-8-10-16(14-25)11-9-15)26-24(29)27-22-19-6-2-4-17(19)13-18-5-3-7-20(18)22/h8-11,13,21H,2-7,12H2,1H3,(H2,26,27,29)/t21-/m1/s1.
What are the key properties of methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate has a molecular weight of 403.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate is sourced from PubChem (CID 135331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).