4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid

C32H28N2O5 — CID 156565170

IUPAC4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C32H28N2O5/c1-34(19-21-14-16-23(17-15-21)31(36)37)30(35)29(22-8-3-2-4-9-22)33-32(38)39-20-25-11-7-13-27-26-12-6-5-10-24(26)18-28(25)27/h2-17,29H,18-20H2,1H3,(H,33,38)(H,36,37)
InChIKeyQTQJVQNIZPGYSE-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.58
Rot. Bonds8

About 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid

4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid (PubChem CID 156565170) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid
PubChem CID156565170
Molecular FormulaC32H28N2O5
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C32H28N2O5/c1-34(19-21-14-16-23(17-15-21)31(36)37)30(35)29(22-8-3-2-4-9-22)33-32(38)39-20-25-11-7-13-27-26-12-6-5-10-24(26)18-28(25)27/h2-17,29H,18-20H2,1H3,(H,33,38)(H,36,37)
InChIKeyQTQJVQNIZPGYSE-UHFFFAOYSA-N
XLogP5.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid (CID 156565170) is 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)C(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1ccccc1.
What is the InChIKey of 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid?
The InChIKey is QTQJVQNIZPGYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-34(19-21-14-16-23(17-15-21)31(36)37)30(35)29(22-8-3-2-4-9-22)33-32(38)39-20-25-11-7-13-27-26-12-6-5-10-24(26)18-28(25)27/h2-17,29H,18-20H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid?
4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-2-phenylacetyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 156565170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).