3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid

C30H32N4O7 — CID 22591829

IUPAC3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3cc(NC(=O)NCc4ccccc4)ccc3O)C2)cc1
InChIInChI=1S/C30H32N4O7/c1-2-41-23-11-8-20(9-12-23)24(16-28(37)38)33-29(39)21-14-27(36)34(18-21)25-15-22(10-13-26(25)35)32-30(40)31-17-19-6-4-3-5-7-19/h3-13,15,21,24,35H,2,14,16-18H2,1H3,(H,33,39)(H,37,38)(H2,31,32,40)
InChIKeyURHMWUJAVFPVRO-UHFFFAOYSA-N
MW560.61 g/mol
LogP3.80
Rot. Bonds11

About 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid

3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 22591829) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID22591829
Molecular FormulaC30H32N4O7
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3cc(NC(=O)NCc4ccccc4)ccc3O)C2)cc1
InChIInChI=1S/C30H32N4O7/c1-2-41-23-11-8-20(9-12-23)24(16-28(37)38)33-29(39)21-14-27(36)34(18-21)25-15-22(10-13-26(25)35)32-30(40)31-17-19-6-4-3-5-7-19/h3-13,15,21,24,35H,2,14,16-18H2,1H3,(H,33,39)(H,37,38)(H2,31,32,40)
InChIKeyURHMWUJAVFPVRO-UHFFFAOYSA-N
XLogP3.80
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591836
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
N-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7947509
1-(3-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50838280
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
(3R)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8745509
3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid (CID 22591829) is 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3cc(NC(=O)NCc4ccccc4)ccc3O)C2)cc1.
What is the InChIKey of 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is URHMWUJAVFPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O7/c1-2-41-23-11-8-20(9-12-23)24(16-28(37)38)33-29(39)21-14-27(36)34(18-21)25-15-22(10-13-26(25)35)32-30(40)31-17-19-6-4-3-5-7-19/h3-13,15,21,24,35H,2,14,16-18H2,1H3,(H,33,39)(H,37,38)(H2,31,32,40).
What are the key properties of 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 560.61 g/mol, XLogP of 3.80, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 22591829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).