methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate

C27H27FN4O4 — CID 22856521

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cccnc3)cc2)cc1F
InChIInChI=1S/C27H27FN4O4/c1-35-25(33)12-17-11-21(32(15-17)27(34)20-3-2-10-31-14-20)16-36-22-7-4-18(5-8-22)19-6-9-23(26(29)30)24(28)13-19/h2-10,13-14,17,21H,11-12,15-16H2,1H3,(H3,29,30)/t17-,21-/m0/s1
InChIKeyIUKNFDKWYAFSTK-UWJYYQICSA-N
MW490.54 g/mol
LogP3.64
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate (PubChem CID 22856521) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate
PubChem CID22856521
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cccnc3)cc2)cc1F
InChIInChI=1S/C27H27FN4O4/c1-35-25(33)12-17-11-21(32(15-17)27(34)20-3-2-10-31-14-20)16-36-22-7-4-18(5-8-22)19-6-9-23(26(29)30)24(28)13-19/h2-10,13-14,17,21H,11-12,15-16H2,1H3,(H3,29,30)/t17-,21-/m0/s1
InChIKeyIUKNFDKWYAFSTK-UWJYYQICSA-N
XLogP3.64
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate (CID 22856521) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cccnc3)cc2)cc1F.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate?
The InChIKey is IUKNFDKWYAFSTK-UWJYYQICSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-35-25(33)12-17-11-21(32(15-17)27(34)20-3-2-10-31-14-20)16-36-22-7-4-18(5-8-22)19-6-9-23(26(29)30)24(28)13-19/h2-10,13-14,17,21H,11-12,15-16H2,1H3,(H3,29,30)/t17-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate has a molecular weight of 490.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).