(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-carboxylic acid

C52H61N5O11 — CID 58726454

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 58726454) has the molecular formula C52H61N5O11 and a molecular weight of 932.08 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 58726454
• Molecular Formula: C52H61N5O11
• Molecular Weight: 932.08 g/mol
• Exact Mass: 931.44
• IUPAC Name: (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-carboxylic acid
• 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)O
• InChI: InChI=1S/C52H61N5O11/c1-6-52(5,56-44(58)41(55-50(65)68-51(2,3)4)23-14-15-30-66-47(62)34-17-8-7-9-18-34)48(63)54-42(45(59)57-29-16-24-43(57)46(60)61)31-33-25-27-35(28-26-33)53-49(64)67-32-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h7-13,17-22,25-28,40-43H,6,14-16,23-24,29-32H2,1-5H3,(H,53,64)(H,54,63)(H,55,65)(H,56,58)(H,60,61)/t41-,42-,43+,52-/m0/s1
• InChIKey: AUUPEAKZLYBBRB-HRKQHQMASA-N
• XLogP: 7.36
• TPSA: 218.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.08
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 58726454) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid 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)O.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is AUUPEAKZLYBBRB-HRKQHQMASA-N. The full InChI is InChI=1S/C52H61N5O11/c1-6-52(5,56-44(58)41(55-50(65)68-51(2,3)4)23-14-15-30-66-47(62)34-17-8-7-9-18-34)48(63)54-42(45(59)57-29-16-24-43(57)46(60)61)31-33-25-27-35(28-26-33)53-49(64)67-32-40-38-21-12-10-19-36(38)37-20-11-13-22-39(37)40/h7-13,17-22,25-28,40-43H,6,14-16,23-24,29-32H2,1-5H3,(H,53,64)(H,54,63)(H,55,65)(H,56,58)(H,60,61)/t41-,42-,43+,52-/m0/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 932.08 g/mol, XLogP of 7.36, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 58726454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).