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

C44H62N4O9 — CID 58726277

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-cyclohexylpropanoyl]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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726277) has the molecular formula C44H62N4O9 and a molecular weight of 791.00 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-cyclohexylpropanoyl]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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726277
• Molecular Formula: C44H62N4O9
• Molecular Weight: 791.00 g/mol
• Exact Mass: 790.45
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-cyclohexylpropanoyl]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](CC1CCCCC1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C44H62N4O9/c1-6-44(5,47-37(49)34(46-42(54)57-43(2,3)4)25-16-17-28-55-39(51)33-23-14-9-15-24-33)41(53)45-35(29-31-19-10-7-11-20-31)38(50)48-27-18-26-36(48)40(52)56-30-32-21-12-8-13-22-32/h8-9,12-15,21-24,31,34-36H,6-7,10-11,16-20,25-30H2,1-5H3,(H,45,53)(H,46,54)(H,47,49)/t34-,35-,36+,44-/m0/s1
• InChIKey: ZCMSHLFKFHUXDQ-FVDQXIMFSA-N
• XLogP: 6.38
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	6.38
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-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-cyclohexylpropanoyl]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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate (CID 58726277) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-cyclohexylpropanoyl]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-cyclohexylpropanoyl]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-cyclohexylpropanoyl]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](CC1CCCCC1)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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ZCMSHLFKFHUXDQ-FVDQXIMFSA-N. The full InChI is InChI=1S/C44H62N4O9/c1-6-44(5,47-37(49)34(46-42(54)57-43(2,3)4)25-16-17-28-55-39(51)33-23-14-9-15-24-33)41(53)45-35(29-31-19-10-7-11-20-31)38(50)48-27-18-26-36(48)40(52)56-30-32-21-12-8-13-22-32/h8-9,12-15,21-24,31,34-36H,6-7,10-11,16-20,25-30H2,1-5H3,(H,45,53)(H,46,54)(H,47,49)/t34-,35-,36+,44-/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-cyclohexylpropanoyl]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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 791.00 g/mol, XLogP of 6.38, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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-cyclohexylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).