3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid

C33H34N6O7 — CID 57283942

IUPAC3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid
SMILESO=C(C=Cc1ccccc1)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H34N6O7/c40-27-21-25(46-20-19-36-32-34-17-18-35-32)13-14-26(27)30(43)37-22-33(31(44)45,38-28(41)15-11-23-7-3-1-4-8-23)39-29(42)16-12-24-9-5-2-6-10-24/h1-16,21,40H,17-20,22H2,(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H2,34,35,36)
InChIKeyREBFVOCAWPWORJ-UHFFFAOYSA-N
MW626.67 g/mol
LogP1.49
Rot. Bonds14

About 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid

3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid (PubChem CID 57283942) has the molecular formula C33H34N6O7 and a molecular weight of 626.67 g/mol. Its IUPAC name is 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid
PubChem CID57283942
Molecular FormulaC33H34N6O7
Molecular Weight626.67 g/mol
Exact Mass626.25
IUPAC Name3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid
SMILESO=C(C=Cc1ccccc1)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H34N6O7/c40-27-21-25(46-20-19-36-32-34-17-18-35-32)13-14-26(27)30(43)37-22-33(31(44)45,38-28(41)15-11-23-7-3-1-4-8-23)39-29(42)16-12-24-9-5-2-6-10-24/h1-16,21,40H,17-20,22H2,(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H2,34,35,36)
InChIKeyREBFVOCAWPWORJ-UHFFFAOYSA-N
XLogP1.49
TPSA190.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 70035868
ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
CID 142022526
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
CID 10288314
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10218453
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
CID 91439182
2-hydroxy-4-(2-methoxyethoxy)-N-(2-phenylethenyl)benzamide
CID 174690437
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 59042636
2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 18506521
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid?
The IUPAC name of 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid (CID 57283942) is 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid?
The canonical SMILES for 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid is O=C(C=Cc1ccccc1)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)(NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid?
The InChIKey is REBFVOCAWPWORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O7/c40-27-21-25(46-20-19-36-32-34-17-18-35-32)13-14-26(27)30(43)37-22-33(31(44)45,38-28(41)15-11-23-7-3-1-4-8-23)39-29(42)16-12-24-9-5-2-6-10-24/h1-16,21,40H,17-20,22H2,(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H2,34,35,36).
What are the key properties of 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid?
3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid has a molecular weight of 626.67 g/mol, XLogP of 1.49, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 57283942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).