(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid

C36H33N3O6 — CID 172529576

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid (PubChem CID 172529576) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
• PubChem CID: 172529576
• Molecular Formula: C36H33N3O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2cc(-c3ccncc3)ccc21
• InChI: InChI=1S/C36H33N3O6/c1-36(2,3)45-35(43)39-20-24(29-18-23(12-13-32(29)39)22-14-16-37-17-15-22)19-31(33(40)41)38-34(42)44-21-30-27-10-6-4-8-25(27)26-9-5-7-11-28(26)30/h4-18,20,30-31H,19,21H2,1-3H3,(H,38,42)(H,40,41)/t31-/m0/s1
• InChIKey: AWLOWTBRDOZBNB-HKBQPEDESA-N
• XLogP: 7.02
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid (CID 172529576) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid is CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2cc(-c3ccncc3)ccc21.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid?

The InChIKey is AWLOWTBRDOZBNB-HKBQPEDESA-N. The full InChI is InChI=1S/C36H33N3O6/c1-36(2,3)45-35(43)39-20-24(29-18-23(12-13-32(29)39)22-14-16-37-17-15-22)19-31(33(40)41)38-34(42)44-21-30-27-10-6-4-8-25(27)26-9-5-7-11-28(26)30/h4-18,20,30-31H,19,21H2,1-3H3,(H,38,42)(H,40,41)/t31-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid has a molecular weight of 603.68 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 172529576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).