benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate

C43H55N3O14 — CID 68537685

About benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate

benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate (PubChem CID 68537685) has the molecular formula C43H55N3O14 and a molecular weight of 837.92 g/mol. Its IUPAC name is benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate
• PubChem CID: 68537685
• Molecular Formula: C43H55N3O14
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.37
• IUPAC Name: benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCC(=O)NC(C)(C)C(=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C43H55N3O14/c1-24(2)36-33(40(46-45-36)60-41-39(58-29(7)50)38(57-28(6)49)37(56-27(5)48)34(59-41)23-54-26(4)47)21-31-17-18-32(20-25(31)3)53-19-13-16-35(51)44-43(8,9)42(52)55-22-30-14-11-10-12-15-30/h10-12,14-15,17-18,20,24,34,37-39,41H,13,16,19,21-23H2,1-9H3,(H,44,51)(H,45,46)/t34-,37+,38+,39-,41+/m1/s1
• InChIKey: FWAZTBLKPAALNO-BYKWTCEVSA-N
• XLogP: 4.69
• TPSA: 216.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate?

The IUPAC name of benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate (CID 68537685) is benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate.

What is the SMILES notation for benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate?

The canonical SMILES for benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCC(=O)NC(C)(C)C(=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate?

The InChIKey is FWAZTBLKPAALNO-BYKWTCEVSA-N. The full InChI is InChI=1S/C43H55N3O14/c1-24(2)36-33(40(46-45-36)60-41-39(58-29(7)50)38(57-28(6)49)37(56-27(5)48)34(59-41)23-54-26(4)47)21-31-17-18-32(20-25(31)3)53-19-13-16-35(51)44-43(8,9)42(52)55-22-30-14-11-10-12-15-30/h10-12,14-15,17-18,20,24,34,37-39,41H,13,16,19,21-23H2,1-9H3,(H,44,51)(H,45,46)/t34-,37+,38+,39-,41+/m1/s1.

What are the key properties of benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate?

benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate has a molecular weight of 837.92 g/mol, XLogP of 4.69, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate is sourced from PubChem (CID 68537685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).