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

C26H25FN4O4 — CID 57013387

IUPAC2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)c3cccnc3)cc2)cc1F
InChIInChI=1S/C26H25FN4O4/c27-23-12-18(5-8-22(23)25(28)29)17-3-6-21(7-4-17)35-15-20-10-16(11-24(32)33)14-31(20)26(34)19-2-1-9-30-13-19/h1-9,12-13,16,20H,10-11,14-15H2,(H3,28,29)(H,32,33)/t16-,20-/m0/s1
InChIKeySGJFXHMPIFEYPF-JXFKEZNVSA-N
MW476.51 g/mol
LogP3.56
Rot. Bonds8

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

2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57013387) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid
PubChem CID57013387
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)c3cccnc3)cc2)cc1F
InChIInChI=1S/C26H25FN4O4/c27-23-12-18(5-8-22(23)25(28)29)17-3-6-21(7-4-17)35-15-20-10-16(11-24(32)33)14-31(20)26(34)19-2-1-9-30-13-19/h1-9,12-13,16,20H,10-11,14-15H2,(H3,28,29)(H,32,33)/t16-,20-/m0/s1
InChIKeySGJFXHMPIFEYPF-JXFKEZNVSA-N
XLogP3.56
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid (CID 57013387) is 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)c3cccnc3)cc2)cc1F.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is SGJFXHMPIFEYPF-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H25FN4O4/c27-23-12-18(5-8-22(23)25(28)29)17-3-6-21(7-4-17)35-15-20-10-16(11-24(32)33)14-31(20)26(34)19-2-1-9-30-13-19/h1-9,12-13,16,20H,10-11,14-15H2,(H3,28,29)(H,32,33)/t16-,20-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 476.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57013387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).