2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid

C26H32BrFN4O4 — CID 10437850

IUPAC2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CCCN1CCCC1)C(=O)O
InChIInChI=1S/C26H32BrFN4O4/c1-36-23-12-10-18(27)16-17(23)9-11-19-20(6-4-7-21(19)28)24(33)31-26(29)30-22(25(34)35)8-5-15-32-13-2-3-14-32/h4,6-7,10,12,16,22H,2-3,5,8-9,11,13-15H2,1H3,(H,34,35)(H3,29,30,31,33)
InChIKeyITTZGVBXEZCHCU-UHFFFAOYSA-N
MW563.47 g/mol
LogP3.76
Rot. Bonds11

About 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid

2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid (PubChem CID 10437850) has the molecular formula C26H32BrFN4O4 and a molecular weight of 563.47 g/mol. Its IUPAC name is 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid.

Molecular Properties

Compound Name2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid
PubChem CID10437850
Molecular FormulaC26H32BrFN4O4
Molecular Weight563.47 g/mol
Exact Mass562.16
IUPAC Name2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CCCN1CCCC1)C(=O)O
InChIInChI=1S/C26H32BrFN4O4/c1-36-23-12-10-18(27)16-17(23)9-11-19-20(6-4-7-21(19)28)24(33)31-26(29)30-22(25(34)35)8-5-15-32-13-2-3-14-32/h4,6-7,10,12,16,22H,2-3,5,8-9,11,13-15H2,1H3,(H,34,35)(H3,29,30,31,33)
InChIKeyITTZGVBXEZCHCU-UHFFFAOYSA-N
XLogP3.76
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
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]-5-pyrrolidin-1-ylpentanoic acid?
The IUPAC name of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid (CID 10437850) is 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid.
What is the SMILES notation for 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid?
The canonical SMILES for 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CCCN1CCCC1)C(=O)O.
What is the InChIKey of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid?
The InChIKey is ITTZGVBXEZCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN4O4/c1-36-23-12-10-18(27)16-17(23)9-11-19-20(6-4-7-21(19)28)24(33)31-26(29)30-22(25(34)35)8-5-15-32-13-2-3-14-32/h4,6-7,10,12,16,22H,2-3,5,8-9,11,13-15H2,1H3,(H,34,35)(H3,29,30,31,33).
What are the key properties of 2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid?
2-[[amino-[[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-5-pyrrolidin-1-ylpentanoic acid has a molecular weight of 563.47 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 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]-5-pyrrolidin-1-ylpentanoic acid is sourced from PubChem (CID 10437850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).