3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C25H26FN5O8 — CID 23933554

IUPAC3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26FN5O8/c26-18-5-1-4-17(13-18)24(35)29-7-8-30(25(36)28-9-11-39-12-10-28)23(29)22(34)27-20(15-21(32)33)16-3-2-6-19(14-16)31(37)38/h1-6,13-14,20,23H,7-12,15H2,(H,27,34)(H,32,33)
InChIKeyONGKYYJZKVLTKG-UHFFFAOYSA-N
MW543.51 g/mol
LogP1.60
Rot. Bonds7

About 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23933554) has the molecular formula C25H26FN5O8 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID23933554
Molecular FormulaC25H26FN5O8
Molecular Weight543.51 g/mol
Exact Mass543.18
IUPAC Name3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26FN5O8/c26-18-5-1-4-17(13-18)24(35)29-7-8-30(25(36)28-9-11-39-12-10-28)23(29)22(34)27-20(15-21(32)33)16-3-2-6-19(14-16)31(37)38/h1-6,13-14,20,23H,7-12,15H2,(H,27,34)(H,32,33)
InChIKeyONGKYYJZKVLTKG-UHFFFAOYSA-N
XLogP1.60
TPSA162.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23933554) is 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is ONGKYYJZKVLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O8/c26-18-5-1-4-17(13-18)24(35)29-7-8-30(25(36)28-9-11-39-12-10-28)23(29)22(34)27-20(15-21(32)33)16-3-2-6-19(14-16)31(37)38/h1-6,13-14,20,23H,7-12,15H2,(H,27,34)(H,32,33).
What are the key properties of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 543.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23933554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).