benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate

C45H58N4O10 — CID 58726698

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726698) has the molecular formula C45H58N4O10 and a molecular weight of 814.98 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-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726698
• Molecular Formula: C45H58N4O10
• Molecular Weight: 814.98 g/mol
• Exact Mass: 814.42
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]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](Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C45H58N4O10/c1-7-45(5,48-38(50)35(47-43(55)59-44(2,3)4)21-14-15-28-57-40(52)33-19-12-9-13-20-33)42(54)46-36(29-31-23-25-34(56-6)26-24-31)39(51)49-27-16-22-37(49)41(53)58-30-32-17-10-8-11-18-32/h8-13,17-20,23-26,35-37H,7,14-16,21-22,27-30H2,1-6H3,(H,46,54)(H,47,55)(H,48,50)/t35-,36-,37+,45-/m0/s1
• InChIKey: VCEZMMJQZAENPS-XEIXKHAOSA-N
• XLogP: 5.66
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.98
LogP ≤ 5	5.66
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-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 58726698) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]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](Cc1ccc(OC)cc1)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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is VCEZMMJQZAENPS-XEIXKHAOSA-N. The full InChI is InChI=1S/C45H58N4O10/c1-7-45(5,48-38(50)35(47-43(55)59-44(2,3)4)21-14-15-28-57-40(52)33-19-12-9-13-20-33)42(54)46-36(29-31-23-25-34(56-6)26-24-31)39(51)49-27-16-22-37(49)41(53)58-30-32-17-10-8-11-18-32/h8-13,17-20,23-26,35-37H,7,14-16,21-22,27-30H2,1-6H3,(H,46,54)(H,47,55)(H,48,50)/t35-,36-,37+,45-/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-(4-methoxyphenyl)propanoyl]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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 814.98 g/mol, XLogP of 5.66, 19 rotatable bonds, 3 hydrogen bond donors, and 10 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-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).