2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid

C22H26N4O5 — CID 57131969

IUPAC2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)COC)cc2)nc1
InChIInChI=1S/C22H26N4O5/c1-30-13-20(27)26-11-14(9-21(28)29)8-17(26)12-31-18-5-2-15(3-6-18)19-7-4-16(10-25-19)22(23)24/h2-7,10,14,17H,8-9,11-13H2,1H3,(H3,23,24)(H,28,29)/t14-,17-/m0/s1
InChIKeyGRKXGOBFTRNBFN-YOEHRIQHSA-N
MW426.47 g/mol
LogP1.75
Rot. Bonds9

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

2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57131969) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid
PubChem CID57131969
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)COC)cc2)nc1
InChIInChI=1S/C22H26N4O5/c1-30-13-20(27)26-11-14(9-21(28)29)8-17(26)12-31-18-5-2-15(3-6-18)19-7-4-16(10-25-19)22(23)24/h2-7,10,14,17H,8-9,11-13H2,1H3,(H3,23,24)(H,28,29)/t14-,17-/m0/s1
InChIKeyGRKXGOBFTRNBFN-YOEHRIQHSA-N
XLogP1.75
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
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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Related Compounds

(2R,3R,4S)-1-Dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-4-pyridin-3-yl-pyrrolidine-3-carboxylic acid
CID 10576217
(S)-2-[(1-Methyl-5-oxo-2-pyridin-3-yl-pyrrolidine-3-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 12042482
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54679911
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 56752027
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 56757701
1-[3-(Hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]-2-phenoxyethan-1-one
CID 110203312
1-[3-(Hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]-2-(3-methylphenoxy)ethan-1-one
CID 110203347
(3S)-3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoic acid
CID 9867826
2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 164629663
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetate
CID 22856521
2-[(3S,5S)-5-[[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 57013387
(4E)-5-(4-ethoxyphenyl)-4-(1-hydroxyethylidene)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141401

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid (CID 57131969) is 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)CN3C(=O)COC)cc2)nc1.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is GRKXGOBFTRNBFN-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-30-13-20(27)26-11-14(9-21(28)29)8-17(26)12-31-18-5-2-15(3-6-18)19-7-4-16(10-25-19)22(23)24/h2-7,10,14,17H,8-9,11-13H2,1H3,(H3,23,24)(H,28,29)/t14-,17-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57131969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).