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

C24H28BrFN4O4 — CID 59700980

IUPAC2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(C(=O)O)C1CCNCC1
InChIInChI=1S/C24H28BrFN4O4/c1-34-20-8-6-16(25)13-15(20)5-7-17-18(3-2-4-19(17)26)22(31)30-24(27)29-21(23(32)33)14-9-11-28-12-10-14/h2-4,6,8,13-14,21,28H,5,7,9-12H2,1H3,(H,32,33)(H3,27,29,30,31)
InChIKeyPEMSMGQTGKPYLN-UHFFFAOYSA-N
MW535.41 g/mol
LogP2.88
Rot. Bonds8

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

2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (PubChem CID 59700980) has the molecular formula C24H28BrFN4O4 and a molecular weight of 535.41 g/mol. Its IUPAC name is 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.

Molecular Properties

Compound Name2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
PubChem CID59700980
Molecular FormulaC24H28BrFN4O4
Molecular Weight535.41 g/mol
Exact Mass534.13
IUPAC Name2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(C(=O)O)C1CCNCC1
InChIInChI=1S/C24H28BrFN4O4/c1-34-20-8-6-16(25)13-15(20)5-7-17-18(3-2-4-19(17)26)22(31)30-24(27)29-21(23(32)33)14-9-11-28-12-10-14/h2-4,6,8,13-14,21,28H,5,7,9-12H2,1H3,(H,32,33)(H3,27,29,30,31)
InChIKeyPEMSMGQTGKPYLN-UHFFFAOYSA-N
XLogP2.88
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 52.88
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 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The IUPAC name of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (CID 59700980) is 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.
What is the SMILES notation for 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The canonical SMILES for 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(C(=O)O)C1CCNCC1.
What is the InChIKey of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The InChIKey is PEMSMGQTGKPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN4O4/c1-34-20-8-6-16(25)13-15(20)5-7-17-18(3-2-4-19(17)26)22(31)30-24(27)29-21(23(32)33)14-9-11-28-12-10-14/h2-4,6,8,13-14,21,28H,5,7,9-12H2,1H3,(H,32,33)(H3,27,29,30,31).
What are the key properties of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid has a molecular weight of 535.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 59700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).