3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid

C25H30BrFN4O4 — CID 59028401

IUPAC3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CC(=O)O)C1CCNCC1
InChIInChI=1S/C25H30BrFN4O4/c1-35-22-8-6-17(26)13-16(22)5-7-18-19(3-2-4-20(18)27)24(34)31-25(28)30-21(14-23(32)33)15-9-11-29-12-10-15/h2-4,6,8,13,15,21,29H,5,7,9-12,14H2,1H3,(H,32,33)(H3,28,30,31,34)
InChIKeyJMPHXXPXMZEAPQ-UHFFFAOYSA-N
MW549.44 g/mol
LogP3.27
Rot. Bonds9

About 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid

3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid (PubChem CID 59028401) has the molecular formula C25H30BrFN4O4 and a molecular weight of 549.44 g/mol. Its IUPAC name is 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
PubChem CID59028401
Molecular FormulaC25H30BrFN4O4
Molecular Weight549.44 g/mol
Exact Mass548.14
IUPAC Name3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CC(=O)O)C1CCNCC1
InChIInChI=1S/C25H30BrFN4O4/c1-35-22-8-6-17(26)13-16(22)5-7-18-19(3-2-4-20(18)27)24(34)31-25(28)30-21(14-23(32)33)15-9-11-29-12-10-15/h2-4,6,8,13,15,21,29H,5,7,9-12,14H2,1H3,(H,32,33)(H3,28,30,31,34)
InChIKeyJMPHXXPXMZEAPQ-UHFFFAOYSA-N
XLogP3.27
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 53.27
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The IUPAC name of 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid (CID 59028401) is 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid.
What is the SMILES notation for 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The canonical SMILES for 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CC(=O)O)C1CCNCC1.
What is the InChIKey of 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
The InChIKey is JMPHXXPXMZEAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4O4/c1-35-22-8-6-17(26)13-16(22)5-7-18-19(3-2-4-20(18)27)24(34)31-25(28)30-21(14-23(32)33)15-9-11-29-12-10-15/h2-4,6,8,13,15,21,29H,5,7,9-12,14H2,1H3,(H,32,33)(H3,28,30,31,34).
What are the key properties of 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid?
3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid has a molecular weight of 549.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-3-piperidin-4-ylpropanoic acid is sourced from PubChem (CID 59028401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).