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

C51H62N4O10 — CID 58726449

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726449) has the molecular formula C51H62N4O10 and a molecular weight of 891.08 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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726449
• Molecular Formula: C51H62N4O10
• Molecular Weight: 891.08 g/mol
• Exact Mass: 890.45
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C51H62N4O10/c1-6-51(5,54-44(56)41(53-49(61)65-50(2,3)4)25-16-17-32-62-46(58)39-23-14-9-15-24-39)48(60)52-42(33-36-27-29-40(30-28-36)63-34-37-19-10-7-11-20-37)45(57)55-31-18-26-43(55)47(59)64-35-38-21-12-8-13-22-38/h7-15,19-24,27-30,41-43H,6,16-18,25-26,31-35H2,1-5H3,(H,52,60)(H,53,61)(H,54,56)/t41-,42-,43+,51-/m0/s1
• InChIKey: GQBXSCLIIZZUSE-YEVWBZDUSA-N
• XLogP: 7.23
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.08
LogP ≤ 5	7.23
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 58726449) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc2ccccc2)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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is GQBXSCLIIZZUSE-YEVWBZDUSA-N. The full InChI is InChI=1S/C51H62N4O10/c1-6-51(5,54-44(56)41(53-49(61)65-50(2,3)4)25-16-17-32-62-46(58)39-23-14-9-15-24-39)48(60)52-42(33-36-27-29-40(30-28-36)63-34-37-19-10-7-11-20-37)45(57)55-31-18-26-43(55)47(59)64-35-38-21-12-8-13-22-38/h7-15,19-24,27-30,41-43H,6,16-18,25-26,31-35H2,1-5H3,(H,52,60)(H,53,61)(H,54,56)/t41-,42-,43+,51-/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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 891.08 g/mol, XLogP of 7.23, 21 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-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).