benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C43H71N3O9Si — CID 142105729

About benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 142105729) has the molecular formula C43H71N3O9Si and a molecular weight of 802.14 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 142105729
• Molecular Formula: C43H71N3O9Si
• Molecular Weight: 802.14 g/mol
• Exact Mass: 801.50
• IUPAC Name: benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@H](C)C(/C=N/C(=O)OC(C)(C)C)[C@H](CC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H71N3O9Si/c1-15-30(6)32(26-44-41(51)54-42(7,8)9)35(55-56(13,14)43(10,11)12)25-36(47)53-37(29(4)5)38(48)45-33(24-28(2)3)39(49)46-23-19-22-34(46)40(50)52-27-31-20-17-16-18-21-31/h16-18,20-21,26,28-30,32-35,37H,15,19,22-25,27H2,1-14H3,(H,45,48)/b44-26+/t30-,32?,33-,34-,35-,37-/m0/s1
• InChIKey: LMDZAJMMVRQIMP-MFSJERKCSA-N
• XLogP: 8.27
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.14
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 142105729) is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)C(/C=N/C(=O)OC(C)(C)C)[C@H](CC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LMDZAJMMVRQIMP-MFSJERKCSA-N. The full InChI is InChI=1S/C43H71N3O9Si/c1-15-30(6)32(26-44-41(51)54-42(7,8)9)35(55-56(13,14)43(10,11)12)25-36(47)53-37(29(4)5)38(48)45-33(24-28(2)3)39(49)46-23-19-22-34(46)40(50)52-27-31-20-17-16-18-21-31/h16-18,20-21,26,28-30,32-35,37H,15,19,22-25,27H2,1-14H3,(H,45,48)/b44-26+/t30-,32?,33-,34-,35-,37-/m0/s1.

What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 802.14 g/mol, XLogP of 8.27, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]heptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142105729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).