1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid

C25H30BrFN4O4 — CID 10256963

IUPAC1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCN1CCCC1C(=O)O
InChIInChI=1S/C25H30BrFN4O4/c1-35-22-11-9-17(26)15-16(22)8-10-18-19(5-2-6-20(18)27)23(32)30-25(28)29-12-4-14-31-13-3-7-21(31)24(33)34/h2,5-6,9,11,15,21H,3-4,7-8,10,12-14H2,1H3,(H,33,34)(H3,28,29,30,32)
InChIKeyYZJQFPLTAFBKSI-UHFFFAOYSA-N
MW549.44 g/mol
LogP3.37
Rot. Bonds10

About 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid

1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 10256963) has the molecular formula C25H30BrFN4O4 and a molecular weight of 549.44 g/mol. Its IUPAC name is 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid
PubChem CID10256963
Molecular FormulaC25H30BrFN4O4
Molecular Weight549.44 g/mol
Exact Mass548.14
IUPAC Name1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCN1CCCC1C(=O)O
InChIInChI=1S/C25H30BrFN4O4/c1-35-22-11-9-17(26)15-16(22)8-10-18-19(5-2-6-20(18)27)23(32)30-25(28)29-12-4-14-31-13-3-7-21(31)24(33)34/h2,5-6,9,11,15,21H,3-4,7-8,10,12-14H2,1H3,(H,33,34)(H3,28,29,30,32)
InChIKeyYZJQFPLTAFBKSI-UHFFFAOYSA-N
XLogP3.37
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid (CID 10256963) is 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCN1CCCC1C(=O)O.
What is the InChIKey of 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YZJQFPLTAFBKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4O4/c1-35-22-11-9-17(26)15-16(22)8-10-18-19(5-2-6-20(18)27)23(32)30-25(28)29-12-4-14-31-13-3-7-21(31)24(33)34/h2,5-6,9,11,15,21H,3-4,7-8,10,12-14H2,1H3,(H,33,34)(H3,28,29,30,32).
What are the key properties of 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid?
1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 549.44 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10256963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).