3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid

C23H28FN5O4 — CID 90859462

IUPAC3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESC/N=C(/Nc1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1)NC(C)C
InChIInChI=1S/C23H28FN5O4/c1-14(2)27-23(25-3)28-18-6-4-5-16(11-18)22(33)26-13-20(30)29-19-12-17(24)9-7-15(19)8-10-21(31)32/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,26,33)(H,29,30)(H,31,32)(H2,25,27,28)
InChIKeyWMIJHAWHHSGCGP-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.61
Rot. Bonds9

About 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid

3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 90859462) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid
PubChem CID90859462
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESC/N=C(/Nc1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1)NC(C)C
InChIInChI=1S/C23H28FN5O4/c1-14(2)27-23(25-3)28-18-6-4-5-16(11-18)22(33)26-13-20(30)29-19-12-17(24)9-7-15(19)8-10-21(31)32/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,26,33)(H,29,30)(H,31,32)(H2,25,27,28)
InChIKeyWMIJHAWHHSGCGP-UHFFFAOYSA-N
XLogP2.61
TPSA131.92 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.61
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'}

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Related Compounds

3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]benzamide
CID 9211846
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
4-fluoro-N-[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]benzamide
CID 55635839
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 47035362
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55932655
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9165041
2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
CID 22608303
3-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
3-[[2-(naphthalen-1-ylamino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54809027
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
3-fluoro-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzamide
CID 34231408

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid (CID 90859462) is 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid is C/N=C(/Nc1cccc(C(=O)NCC(=O)Nc2cc(F)ccc2CCC(=O)O)c1)NC(C)C.
What is the InChIKey of 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The InChIKey is WMIJHAWHHSGCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-14(2)27-23(25-3)28-18-6-4-5-16(11-18)22(33)26-13-20(30)29-19-12-17(24)9-7-15(19)8-10-21(31)32/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,26,33)(H,29,30)(H,31,32)(H2,25,27,28).
What are the key properties of 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 457.51 g/mol, XLogP of 2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 90859462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).