benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate

C59H67N5O11 — CID 58726721

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726721) has the molecular formula C59H67N5O11 and a molecular weight of 1022.21 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726721
• Molecular Formula: C59H67N5O11
• Molecular Weight: 1022.21 g/mol
• Exact Mass: 1021.48
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C59H67N5O11/c1-6-59(5,63-51(65)48(62-57(71)75-58(2,3)4)28-17-18-35-72-53(67)41-22-11-8-12-23-41)55(69)61-49(52(66)64-34-19-29-50(64)54(68)73-37-40-20-9-7-10-21-40)36-39-30-32-42(33-31-39)60-56(70)74-38-47-45-26-15-13-24-43(45)44-25-14-16-27-46(44)47/h7-16,20-27,30-33,47-50H,6,17-19,28-29,34-38H2,1-5H3,(H,60,70)(H,61,69)(H,62,71)(H,63,65)/t48-,49-,50+,59-/m0/s1
• InChIKey: HPGURFTZJGUPEA-YFWONGCQSA-N
• XLogP: 9.01
• TPSA: 207.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.21
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate (CID 58726721) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate is CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is HPGURFTZJGUPEA-YFWONGCQSA-N. The full InChI is InChI=1S/C59H67N5O11/c1-6-59(5,63-51(65)48(62-57(71)75-58(2,3)4)28-17-18-35-72-53(67)41-22-11-8-12-23-41)55(69)61-49(52(66)64-34-19-29-50(64)54(68)73-37-40-20-9-7-10-21-40)36-39-30-32-42(33-31-39)60-56(70)74-38-47-45-26-15-13-24-43(45)44-25-14-16-27-46(44)47/h7-16,20-27,30-33,47-50H,6,17-19,28-29,34-38H2,1-5H3,(H,60,70)(H,61,69)(H,62,71)(H,63,65)/t48-,49-,50+,59-/m0/s1.

What are the key properties of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1022.21 g/mol, XLogP of 9.01, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).