(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

C45H40N4O5 — CID 146680013

About (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 146680013) has the molecular formula C45H40N4O5 and a molecular weight of 716.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146680013
• Molecular Formula: C45H40N4O5
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.30
• IUPAC Name: (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N1CCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H40N4O5/c50-42(49-26-14-25-41(49)43(51)52)40(47-44(53)54-29-39-37-23-12-10-21-35(37)36-22-11-13-24-38(36)39)27-34-28-48(30-46-34)45(31-15-4-1-5-16-31,32-17-6-2-7-18-32)33-19-8-3-9-20-33/h1-13,15-24,28,30,39-41H,14,25-27,29H2,(H,47,53)(H,51,52)/t40-,41-/m0/s1
• InChIKey: ROWRGRQWUVYOPN-YATWDLPUSA-N
• XLogP: 7.25
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 146680013) is (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N1CCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ROWRGRQWUVYOPN-YATWDLPUSA-N. The full InChI is InChI=1S/C45H40N4O5/c50-42(49-26-14-25-41(49)43(51)52)40(47-44(53)54-29-39-37-23-12-10-21-35(37)36-22-11-13-24-38(36)39)27-34-28-48(30-46-34)45(31-15-4-1-5-16-31,32-17-6-2-7-18-32)33-19-8-3-9-20-33/h1-13,15-24,28,30,39-41H,14,25-27,29H2,(H,47,53)(H,51,52)/t40-,41-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 716.84 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).