2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid

C55H47N5O9 — CID 100943638

About 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid

2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid (PubChem CID 100943638) has the molecular formula C55H47N5O9 and a molecular weight of 922.01 g/mol. Its IUPAC name is 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid
• PubChem CID: 100943638
• Molecular Formula: C55H47N5O9
• Molecular Weight: 922.01 g/mol
• Exact Mass: 921.34
• IUPAC Name: 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid
• SMILES: O=C(O)COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)nc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C55H47N5O9/c61-51(62)33-67-36-29-49(59-52(63)47(27-34-15-3-1-4-16-34)56-54(65)68-31-45-41-23-11-7-19-37(41)38-20-8-12-24-42(38)45)58-50(30-36)60-53(64)48(28-35-17-5-2-6-18-35)57-55(66)69-32-46-43-25-13-9-21-39(43)40-22-10-14-26-44(40)46/h1-26,29-30,45-48H,27-28,31-33H2,(H,56,65)(H,57,66)(H,61,62)(H2,58,59,60,63,64)/t47-,48-/m0/s1
• InChIKey: HRQMPFSUMIZNBF-CRKOEVGVSA-N
• XLogP: 8.72
• TPSA: 194.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.01
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid?

The IUPAC name of 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid (CID 100943638) is 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid.

What is the SMILES notation for 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid?

The canonical SMILES for 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid is O=C(O)COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)nc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid?

The InChIKey is HRQMPFSUMIZNBF-CRKOEVGVSA-N. The full InChI is InChI=1S/C55H47N5O9/c61-51(62)33-67-36-29-49(59-52(63)47(27-34-15-3-1-4-16-34)56-54(65)68-31-45-41-23-11-7-19-37(41)38-20-8-12-24-42(38)45)58-50(30-36)60-53(64)48(28-35-17-5-2-6-18-35)57-55(66)69-32-46-43-25-13-9-21-39(43)40-22-10-14-26-44(40)46/h1-26,29-30,45-48H,27-28,31-33H2,(H,56,65)(H,57,66)(H,61,62)(H2,58,59,60,63,64)/t47-,48-/m0/s1.

What are the key properties of 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid?

2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid has a molecular weight of 922.01 g/mol, XLogP of 8.72, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-bis[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-4-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 100943638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).