2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid

C33H29N5O5 — CID 52917417

IUPAC2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C33H29N5O5/c1-21-26-19-23(22-7-3-2-4-8-22)11-13-28(26)43-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)33(42)36-27-10-6-5-9-25(27)32(40)41/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyLQVOJQGWJNQZKF-UHFFFAOYSA-N
MW575.63 g/mol
LogP6.11
Rot. Bonds6

About 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid

2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 52917417) has the molecular formula C33H29N5O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
PubChem CID52917417
Molecular FormulaC33H29N5O5
Molecular Weight575.63 g/mol
Exact Mass575.22
IUPAC Name2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C33H29N5O5/c1-21-26-19-23(22-7-3-2-4-8-22)11-13-28(26)43-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)33(42)36-27-10-6-5-9-25(27)32(40)41/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyLQVOJQGWJNQZKF-UHFFFAOYSA-N
XLogP6.11
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid (CID 52917417) is 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is LQVOJQGWJNQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O5/c1-21-26-19-23(22-7-3-2-4-8-22)11-13-28(26)43-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)33(42)36-27-10-6-5-9-25(27)32(40)41/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,42)(H,40,41).
What are the key properties of 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 575.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 52917417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).