2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid

C27H23N5O4 — CID 129083547

IUPAC2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)NCC(=O)O)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23N5O4/c28-21-14-22(16-6-8-18(9-7-16)27(35)31-15-23(33)34)32-25(24(21)26(29)30)17-10-12-20(13-11-17)36-19-4-2-1-3-5-19/h1-14H,15H2,(H2,28,32)(H3,29,30)(H,31,35)(H,33,34)
InChIKeyFJGHBQWUQPBJER-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.89
Rot. Bonds8

About 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid

2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid (PubChem CID 129083547) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid
PubChem CID129083547
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)NCC(=O)O)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23N5O4/c28-21-14-22(16-6-8-18(9-7-16)27(35)31-15-23(33)34)32-25(24(21)26(29)30)17-10-12-20(13-11-17)36-19-4-2-1-3-5-19/h1-14H,15H2,(H2,28,32)(H3,29,30)(H,31,35)(H,33,34)
InChIKeyFJGHBQWUQPBJER-UHFFFAOYSA-N
XLogP3.89
TPSA164.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.89
H-Bond Donors ≤ 55
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

4-amino-2,6-bis(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083628
4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid
CID 129083539
4-amino-6-chloro-5-methyl-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083523
4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083354
4-amino-6-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083727
5-amino-2,3-bis(4-phenoxyphenyl)pyridine-4-carboximidamide
CID 129083615
4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide
CID 123851213
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
4-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]benzamide
CID 67574988
3-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 129083554
2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
2-[(6-phenoxypyridine-3-carbonyl)amino]acetic acid
CID 163226654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid (CID 129083547) is 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid is [H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)NCC(=O)O)cc2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid?
The InChIKey is FJGHBQWUQPBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c28-21-14-22(16-6-8-18(9-7-16)27(35)31-15-23(33)34)32-25(24(21)26(29)30)17-10-12-20(13-11-17)36-19-4-2-1-3-5-19/h1-14H,15H2,(H2,28,32)(H3,29,30)(H,31,35)(H,33,34).
What are the key properties of 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid?
2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid has a molecular weight of 481.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 129083547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).