4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid

C39H36N4O5 — CID 58843892

About 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid

4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid (PubChem CID 58843892) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
• PubChem CID: 58843892
• Molecular Formula: C39H36N4O5
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.27
• IUPAC Name: 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C39H36N4O5/c44-37(43-21-9-8-16-35(43)36-40-23-34(41-36)26-10-2-1-3-11-26)33(22-25-17-19-27(20-18-25)38(45)46)42-39(47)48-24-32-30-14-6-4-12-28(30)29-13-5-7-15-31(29)32/h1-7,10-15,17-20,23,32-33,35H,8-9,16,21-22,24H2,(H,40,41)(H,42,47)(H,45,46)/t33-,35-/m0/s1
• InChIKey: DYLSSLMOMOWISR-LRHLLKFHSA-N
• XLogP: 6.98
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid?

The IUPAC name of 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid (CID 58843892) is 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid is O=C(N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid?

The InChIKey is DYLSSLMOMOWISR-LRHLLKFHSA-N. The full InChI is InChI=1S/C39H36N4O5/c44-37(43-21-9-8-16-35(43)36-40-23-34(41-36)26-10-2-1-3-11-26)33(22-25-17-19-27(20-18-25)38(45)46)42-39(47)48-24-32-30-14-6-4-12-28(30)29-13-5-7-15-31(29)32/h1-7,10-15,17-20,23,32-33,35H,8-9,16,21-22,24H2,(H,40,41)(H,42,47)(H,45,46)/t33-,35-/m0/s1.

What are the key properties of 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid?

4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid has a molecular weight of 640.74 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 58843892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).