4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C75H78N2O19 — CID 88574155

About 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 88574155) has the molecular formula C75H78N2O19 and a molecular weight of 1311.44 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 88574155
• Molecular Formula: C75H78N2O19
• Molecular Weight: 1311.44 g/mol
• Exact Mass: 1310.52
• IUPAC Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCNC(=O)CCCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C75H78N2O19/c1-87-59-39-35-56(36-40-59)75(55-31-17-7-18-32-55,57-37-41-60(88-2)42-38-57)91-49-58-47-61(92-66(82)44-43-65(80)81)48-77(58)64(79)34-19-8-21-45-76-63(78)33-20-22-46-89-74-69(96-73(86)54-29-15-6-16-30-54)68(95-72(85)53-27-13-5-14-28-53)67(94-71(84)52-25-11-4-12-26-52)62(93-74)50-90-70(83)51-23-9-3-10-24-51/h3-7,9-18,23-32,35-42,58,61-62,67-69,74H,8,19-22,33-34,43-50H2,1-2H3,(H,76,78)(H,80,81)/t58-,61+,62?,67+,68-,69?,74-/m0/s1
• InChIKey: LLKAPYGTPOGJNK-PWUNKCNKSA-N
• XLogP: 10.51
• TPSA: 264.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.44
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 88574155) is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCNC(=O)CCCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is LLKAPYGTPOGJNK-PWUNKCNKSA-N. The full InChI is InChI=1S/C75H78N2O19/c1-87-59-39-35-56(36-40-59)75(55-31-17-7-18-32-55,57-37-41-60(88-2)42-38-57)91-49-58-47-61(92-66(82)44-43-65(80)81)48-77(58)64(79)34-19-8-21-45-76-63(78)33-20-22-46-89-74-69(96-73(86)54-29-15-6-16-30-54)68(95-72(85)53-27-13-5-14-28-53)67(94-71(84)52-25-11-4-12-26-52)62(93-74)50-90-70(83)51-23-9-3-10-24-51/h3-7,9-18,23-32,35-42,58,61-62,67-69,74H,8,19-22,33-34,43-50H2,1-2H3,(H,76,78)(H,80,81)/t58-,61+,62?,67+,68-,69?,74-/m0/s1.

What are the key properties of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 1311.44 g/mol, XLogP of 10.51, 33 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 88574155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).