2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid

C32H27BrFN5O5 — CID 135341076

IUPAC2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCC(=O)O)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C32H27BrFN5O5/c1-44-28-11-6-21(14-23(28)33)32(43)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)31-38-26-9-4-19(12-27(26)39-31)13-29(40)36-17-30(41)42/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)
InChIKeyUTZOBIFNKGONBE-UHFFFAOYSA-N
MW660.50 g/mol
LogP5.75
Rot. Bonds11

About 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid

2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid (PubChem CID 135341076) has the molecular formula C32H27BrFN5O5 and a molecular weight of 660.50 g/mol. Its IUPAC name is 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid
PubChem CID135341076
Molecular FormulaC32H27BrFN5O5
Molecular Weight660.50 g/mol
Exact Mass659.12
IUPAC Name2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCC(=O)O)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C32H27BrFN5O5/c1-44-28-11-6-21(14-23(28)33)32(43)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)31-38-26-9-4-19(12-27(26)39-31)13-29(40)36-17-30(41)42/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)
InChIKeyUTZOBIFNKGONBE-UHFFFAOYSA-N
XLogP5.75
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.50
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid (CID 135341076) is 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCC(=O)O)cc5[nH]4)cc3F)cc2)cc1Br.
What is the InChIKey of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid?
The InChIKey is UTZOBIFNKGONBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrFN5O5/c1-44-28-11-6-21(14-23(28)33)32(43)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)31-38-26-9-4-19(12-27(26)39-31)13-29(40)36-17-30(41)42/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42).
What are the key properties of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid?
2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid has a molecular weight of 660.50 g/mol, XLogP of 5.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 135341076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).