methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate

C27H31N3O4 — CID 135330877

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(N2CCCC2=O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C27H31N3O4/c1-34-26(32)23(15-17-6-2-9-20(14-17)30-13-5-12-24(30)31)28-27(33)29-25-21-10-3-7-18(21)16-19-8-4-11-22(19)25/h2,6,9,14,16,23H,3-5,7-8,10-13,15H2,1H3,(H2,28,29,33)
InChIKeyZIBMQVXZIQWNCJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate (PubChem CID 135330877) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate
PubChem CID135330877
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(N2CCCC2=O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C27H31N3O4/c1-34-26(32)23(15-17-6-2-9-20(14-17)30-13-5-12-24(30)31)28-27(33)29-25-21-10-3-7-18(21)16-19-8-4-11-22(19)25/h2,6,9,14,16,23H,3-5,7-8,10-13,15H2,1H3,(H2,28,29,33)
InChIKeyZIBMQVXZIQWNCJ-UHFFFAOYSA-N
XLogP3.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 146503710
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 (2R)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 172470973
Methyl 2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
CID 4788705
(S)-Methyl 2-(6-(4-(3-(2,3-dihydro-1H-inden-5-yl)ureido)-3-fluorophenyl)-1-oxoisoindolin-2-yl)-3-methylbutanoate
CID 53302654
methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67306837
Methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate (CID 135330877) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate is COC(=O)C(Cc1cccc(N2CCCC2=O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate?
The InChIKey is ZIBMQVXZIQWNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-34-26(32)23(15-17-6-2-9-20(14-17)30-13-5-12-24(30)31)28-27(33)29-25-21-10-3-7-18(21)16-19-8-4-11-22(19)25/h2,6,9,14,16,23H,3-5,7-8,10-13,15H2,1H3,(H2,28,29,33).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoate is sourced from PubChem (CID 135330877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).