benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate

C43H55N5O9 — CID 58726313

About benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726313) has the molecular formula C43H55N5O9 and a molecular weight of 785.94 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]-3-pyridin-2-ylpropanoyl]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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726313
• Molecular Formula: C43H55N5O9
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.40
• IUPAC Name: benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccn1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C43H55N5O9/c1-6-43(5,47-36(49)33(46-41(54)57-42(2,3)4)23-14-16-27-55-38(51)31-20-11-8-12-21-31)40(53)45-34(28-32-22-13-15-25-44-32)37(50)48-26-17-24-35(48)39(52)56-29-30-18-9-7-10-19-30/h7-13,15,18-22,25,33-35H,6,14,16-17,23-24,26-29H2,1-5H3,(H,45,53)(H,46,54)(H,47,49)/t33-,34?,35+,43-/m0/s1
• InChIKey: QVGRUBSAZIOIHN-RQBCCTMMSA-N
• XLogP: 5.05
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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 benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate (CID 58726313) is benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]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]-3-pyridin-2-ylpropanoyl]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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate is CC[C@](C)(NC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccn1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QVGRUBSAZIOIHN-RQBCCTMMSA-N. The full InChI is InChI=1S/C43H55N5O9/c1-6-43(5,47-36(49)33(46-41(54)57-42(2,3)4)23-14-16-27-55-38(51)31-20-11-8-12-21-31)40(53)45-34(28-32-22-13-15-25-44-32)37(50)48-26-17-24-35(48)39(52)56-29-30-18-9-7-10-19-30/h7-13,15,18-22,25,33-35H,6,14,16-17,23-24,26-29H2,1-5H3,(H,45,53)(H,46,54)(H,47,49)/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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 785.94 g/mol, XLogP of 5.05, 18 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).