benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate

C43H54N4O9 — CID 67565668

About benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 67565668) has the molecular formula C43H54N4O9 and a molecular weight of 770.92 g/mol. Its IUPAC name is benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate
• PubChem CID: 67565668
• Molecular Formula: C43H54N4O9
• Molecular Weight: 770.92 g/mol
• Exact Mass: 770.39
• IUPAC Name: benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H54N4O9/c1-6-43(5,46-36(48)33(44-41(53)56-42(2,3)4)25-16-17-28-54-38(50)32-23-14-9-15-24-32)40(52)45-35(31-21-12-8-13-22-31)37(49)47-27-18-26-34(47)39(51)55-29-30-19-10-7-11-20-30/h7-15,19-24,33-35H,6,16-18,25-29H2,1-5H3,(H,44,53)(H,45,52)(H,46,48)/t33-,34+,35?,43-/m0/s1
• InChIKey: QPLNLZZLTFRVSI-BTCAJOENSA-N
• XLogP: 5.78
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 67565668) is benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate is CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The InChIKey is QPLNLZZLTFRVSI-BTCAJOENSA-N. The full InChI is InChI=1S/C43H54N4O9/c1-6-43(5,46-36(48)33(44-41(53)56-42(2,3)4)25-16-17-28-54-38(50)32-23-14-9-15-24-32)40(52)45-35(31-21-12-8-13-22-31)37(49)47-27-18-26-34(47)39(51)55-29-30-19-10-7-11-20-30/h7-15,19-24,33-35H,6,16-18,25-29H2,1-5H3,(H,44,53)(H,45,52)(H,46,48)/t33-,34+,35?,43-/m0/s1.

What are the key properties of benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 770.92 g/mol, XLogP of 5.78, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67565668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).