2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid

C23H26FN5O3 — CID 70159546

IUPAC2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(F)c(NC(=O)N(CC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C23H26FN5O3/c1-14(2)29(13-21(30)31)23(32)28-20-11-15(3)17(12-19(20)24)5-4-10-27-18-8-6-16(7-9-18)22(25)26/h6-9,11-12,14,27H,10,13H2,1-3H3,(H3,25,26)(H,28,32)(H,30,31)
InChIKeyWUZRBNKEGHMBOH-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.21
Rot. Bonds7

About 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid

2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid (PubChem CID 70159546) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
PubChem CID70159546
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(F)c(NC(=O)N(CC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C23H26FN5O3/c1-14(2)29(13-21(30)31)23(32)28-20-11-15(3)17(12-19(20)24)5-4-10-27-18-8-6-16(7-9-18)22(25)26/h6-9,11-12,14,27H,10,13H2,1-3H3,(H3,25,26)(H,28,32)(H,30,31)
InChIKeyWUZRBNKEGHMBOH-UHFFFAOYSA-N
XLogP3.21
TPSA131.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid (CID 70159546) is 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid is [H]/N=C(\N)c1ccc(NCC#Cc2cc(F)c(NC(=O)N(CC(=O)O)C(C)C)cc2C)cc1.
What is the InChIKey of 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is WUZRBNKEGHMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-14(2)29(13-21(30)31)23(32)28-20-11-15(3)17(12-19(20)24)5-4-10-27-18-8-6-16(7-9-18)22(25)26/h6-9,11-12,14,27H,10,13H2,1-3H3,(H3,25,26)(H,28,32)(H,30,31).
What are the key properties of 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid?
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 70159546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).