3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid

C24H28N6O3 — CID 70278187

IUPAC3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(=O)O)c2cnc[nH]2)c1
InChIInChI=1S/C24H28N6O3/c1-15(2)16-6-8-18(9-7-16)29-22(31)13-30(19-5-3-4-17(10-19)24(25)26)21(11-23(32)33)20-12-27-14-28-20/h3-10,12,14-15,21H,11,13H2,1-2H3,(H3,25,26)(H,27,28)(H,29,31)(H,32,33)
InChIKeyIIVAIEHUXPCKDJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.48
Rot. Bonds10

About 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid

3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 70278187) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID70278187
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(=O)O)c2cnc[nH]2)c1
InChIInChI=1S/C24H28N6O3/c1-15(2)16-6-8-18(9-7-16)29-22(31)13-30(19-5-3-4-17(10-19)24(25)26)21(11-23(32)33)20-12-27-14-28-20/h3-10,12,14-15,21H,11,13H2,1-2H3,(H3,25,26)(H,27,28)(H,29,31)(H,32,33)
InChIKeyIIVAIEHUXPCKDJ-UHFFFAOYSA-N
XLogP3.48
TPSA148.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.48
H-Bond Donors ≤ 55
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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Related Compounds

3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 70275991
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
CID 54480124
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
2-(N-acetyl-3-fluoroanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177670
2-(N-acetyl-3-bromoanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177946
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid (CID 70278187) is 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid is [H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(=O)O)c2cnc[nH]2)c1.
What is the InChIKey of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IIVAIEHUXPCKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15(2)16-6-8-18(9-7-16)29-22(31)13-30(19-5-3-4-17(10-19)24(25)26)21(11-23(32)33)20-12-27-14-28-20/h3-10,12,14-15,21H,11,13H2,1-2H3,(H3,25,26)(H,27,28)(H,29,31)(H,32,33).
What are the key properties of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid?
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 448.53 g/mol, XLogP of 3.48, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 70278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).