(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid

C56H49N3O7 — CID 172529662

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid (PubChem CID 172529662) has the molecular formula C56H49N3O7 and a molecular weight of 876.02 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid
• PubChem CID: 172529662
• Molecular Formula: C56H49N3O7
• Molecular Weight: 876.02 g/mol
• Exact Mass: 875.36
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2cccc(-c3ccc(COC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c21
• InChI: InChI=1S/C56H49N3O7/c1-55(2,3)66-54(63)59-34-38(32-50(52(60)61)58-53(62)64-36-48-45-26-15-13-24-43(45)44-25-14-16-27-46(44)48)42-28-17-29-47(51(42)59)49-31-30-37(33-57-49)35-65-56(39-18-7-4-8-19-39,40-20-9-5-10-21-40)41-22-11-6-12-23-41/h4-31,33-34,48,50H,32,35-36H2,1-3H3,(H,58,62)(H,60,61)/t50-/m0/s1
• InChIKey: SOBOZXBKYBEMPZ-DPDRHGIRSA-N
• XLogP: 11.53
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.02
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid (CID 172529662) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid is CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2cccc(-c3ccc(COC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c21.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid?

The InChIKey is SOBOZXBKYBEMPZ-DPDRHGIRSA-N. The full InChI is InChI=1S/C56H49N3O7/c1-55(2,3)66-54(63)59-34-38(32-50(52(60)61)58-53(62)64-36-48-45-26-15-13-24-43(45)44-25-14-16-27-46(44)48)42-28-17-29-47(51(42)59)49-31-30-37(33-57-49)35-65-56(39-18-7-4-8-19-39,40-20-9-5-10-21-40)41-22-11-6-12-23-41/h4-31,33-34,48,50H,32,35-36H2,1-3H3,(H,58,62)(H,60,61)/t50-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid has a molecular weight of 876.02 g/mol, XLogP of 11.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-[5-(trityloxymethyl)-2-pyridinyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 172529662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).