[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid

C29H35FN4O5 — CID 146634355

IUPAC[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(C)C(=O)N(CC(=O)N1[C@@H](c2ccc(F)cc2)CC[C@H]1C(C)C)C(=O)O
InChIInChI=1S/C29H35FN4O5/c1-17(2)23-11-12-24(18-5-7-20(30)8-6-18)34(23)25(35)16-33(28(38)39)26(36)29(3)14-13-19-15-21(9-10-22(19)29)32-27(37)31-4/h5-10,15,17,23-24H,11-14,16H2,1-4H3,(H,38,39)(H2,31,32,37)/t23-,24+,29-/m0/s1
InChIKeyXDLGAAOMEITZNG-IRYADYCUSA-N
MW538.62 g/mol
LogP4.68
Rot. Bonds6

About [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid

[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid (PubChem CID 146634355) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
PubChem CID146634355
Molecular FormulaC29H35FN4O5
Molecular Weight538.62 g/mol
Exact Mass538.26
IUPAC Name[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(C)C(=O)N(CC(=O)N1[C@@H](c2ccc(F)cc2)CC[C@H]1C(C)C)C(=O)O
InChIInChI=1S/C29H35FN4O5/c1-17(2)23-11-12-24(18-5-7-20(30)8-6-18)34(23)25(35)16-33(28(38)39)26(36)29(3)14-13-19-15-21(9-10-22(19)29)32-27(37)31-4/h5-10,15,17,23-24H,11-14,16H2,1-4H3,(H,38,39)(H2,31,32,37)/t23-,24+,29-/m0/s1
InChIKeyXDLGAAOMEITZNG-IRYADYCUSA-N
XLogP4.68
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The IUPAC name of [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid (CID 146634355) is [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid.
What is the SMILES notation for [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The canonical SMILES for [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid is CNC(=O)Nc1ccc2c(c1)CC[C@]2(C)C(=O)N(CC(=O)N1[C@@H](c2ccc(F)cc2)CC[C@H]1C(C)C)C(=O)O.
What is the InChIKey of [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The InChIKey is XDLGAAOMEITZNG-IRYADYCUSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-17(2)23-11-12-24(18-5-7-20(30)8-6-18)34(23)25(35)16-33(28(38)39)26(36)29(3)14-13-19-15-21(9-10-22(19)29)32-27(37)31-4/h5-10,15,17,23-24H,11-14,16H2,1-4H3,(H,38,39)(H2,31,32,37)/t23-,24+,29-/m0/s1.
What are the key properties of [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid has a molecular weight of 538.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid is sourced from PubChem (CID 146634355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).