3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid

C33H29N3O5 — CID 67035960

IUPAC3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CC[C@@H](COc4cccc(C(=O)O)c4)C3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C33H29N3O5/c1-21-28-17-24(23-6-3-2-4-7-23)10-12-29(28)41-31(21)32(37)35-26-11-13-30(34-18-26)36-15-14-22(19-36)20-40-27-9-5-8-25(16-27)33(38)39/h2-13,16-18,22H,14-15,19-20H2,1H3,(H,35,37)(H,38,39)/t22-/m1/s1
InChIKeySHQJSZLUAVTKKF-JOCHJYFZSA-N
MW547.61 g/mol
LogP6.66
Rot. Bonds8

About 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid

3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 67035960) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
PubChem CID67035960
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CC[C@@H](COc4cccc(C(=O)O)c4)C3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C33H29N3O5/c1-21-28-17-24(23-6-3-2-4-7-23)10-12-29(28)41-31(21)32(37)35-26-11-13-30(34-18-26)36-15-14-22(19-36)20-40-27-9-5-8-25(16-27)33(38)39/h2-13,16-18,22H,14-15,19-20H2,1H3,(H,35,37)(H,38,39)/t22-/m1/s1
InChIKeySHQJSZLUAVTKKF-JOCHJYFZSA-N
XLogP6.66
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid (CID 67035960) is 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CC[C@@H](COc4cccc(C(=O)O)c4)C3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The InChIKey is SHQJSZLUAVTKKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-21-28-17-24(23-6-3-2-4-7-23)10-12-29(28)41-31(21)32(37)35-26-11-13-30(34-18-26)36-15-14-22(19-36)20-40-27-9-5-8-25(16-27)33(38)39/h2-13,16-18,22H,14-15,19-20H2,1H3,(H,35,37)(H,38,39)/t22-/m1/s1.
What are the key properties of 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?
3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 547.61 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 67035960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).