(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid

C41H52N4O9 — CID 58726138

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726138) has the molecular formula C41H52N4O9 and a molecular weight of 744.89 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-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58726138
• Molecular Formula: C41H52N4O9
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.37
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]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](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C41H52N4O9/c1-6-41(5,44-34(46)31(43-39(52)54-40(2,3)4)19-12-13-24-53-37(50)29-16-8-7-9-17-29)38(51)42-32(35(47)45-23-14-20-33(45)36(48)49)26-27-21-22-28-15-10-11-18-30(28)25-27/h7-11,15-18,21-22,25,31-33H,6,12-14,19-20,23-24,26H2,1-5H3,(H,42,51)(H,43,52)(H,44,46)(H,48,49)/t31-,32-,33+,41-/m0/s1
• InChIKey: FXFOXMRPYXXIGY-LODCDIOASA-N
• XLogP: 5.15
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (CID 58726138) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]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](Cc1ccc2ccccc2c1)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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FXFOXMRPYXXIGY-LODCDIOASA-N. The full InChI is InChI=1S/C41H52N4O9/c1-6-41(5,44-34(46)31(43-39(52)54-40(2,3)4)19-12-13-24-53-37(50)29-16-8-7-9-17-29)38(51)42-32(35(47)45-23-14-20-33(45)36(48)49)26-27-21-22-28-15-10-11-18-30(28)25-27/h7-11,15-18,21-22,25,31-33H,6,12-14,19-20,23-24,26H2,1-5H3,(H,42,51)(H,43,52)(H,44,46)(H,48,49)/t31-,32-,33+,41-/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-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 744.89 g/mol, XLogP of 5.15, 16 rotatable bonds, 4 hydrogen bond donors, and 8 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-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).