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

C24H25N3O3 — CID 146503710

IUPACmethyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-25)26-24(29)27-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21H,3-4,7-10,12H2,1H3,(H2,26,27,29)/t21-/m1/s1
InChIKeyAAYRKHBSYCOLMX-OAQYLSRUSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds5

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

methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate (PubChem CID 146503710) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
PubChem CID146503710
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-25)26-24(29)27-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21H,3-4,7-10,12H2,1H3,(H2,26,27,29)/t21-/m1/s1
InChIKeyAAYRKHBSYCOLMX-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

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

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Related Compounds

methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 135331242
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 146503703
Ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 146503722
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503750
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503681
methyl (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146558903
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl (2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 172445149
Methyl 2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(methyl)amino]acetate
CID 172451453
methyl (2R)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 172470973
Methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
Methyl 3-(4-fluorophenyl)-2-[(2,4,5-trimethylphenyl)carbamoylamino]propanoate
CID 3303529

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The IUPAC name of methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate (CID 146503710) is methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate is COC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
The InChIKey is AAYRKHBSYCOLMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-25)26-24(29)27-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21H,3-4,7-10,12H2,1H3,(H2,26,27,29)/t21-/m1/s1.
What are the key properties of methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate?
methyl (2R)-3-(3-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-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate is sourced from PubChem (CID 146503710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).