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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate

C151H158N4O37 — CID 158628246

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate (PubChem CID 158628246) has the molecular formula C151H158N4O37 and a molecular weight of 2620.92 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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate.

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 158628246
• Molecular Formula: C151H158N4O37
• Molecular Weight: 2620.92 g/mol
• Exact Mass: 2619.06
• 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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate
• 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.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=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/C76H80N2O18.C75H78N2O19/c1-52(79)36-45-67(82)92-63-48-60(50-91-76(57-32-18-8-19-33-57,58-37-41-61(87-2)42-38-58)59-39-43-62(88-3)44-40-59)78(49-63)66(81)35-20-9-22-46-77-65(80)34-21-23-47-89-75-70(96-74(86)56-30-16-7-17-31-56)69(95-73(85)55-28-14-6-15-29-55)68(94-72(84)54-26-12-5-13-27-54)64(93-75)51-90-71(83)53-24-10-4-11-25-53;1-87-59-39-35-56(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/h4-8,10-19,24-33,37-44,60,63-64,68-70,75H,9,20-23,34-36,45-51H2,1-3H3,(H,77,80);3-7,9-18,23-32,35-42,58,61-62,67-69,74H,8,19-22,33-34,43-50H2,1-2H3,(H,76,78)(H,80,81)/t60-,63+,64?,68+,69-,70?,75-;58-,61+,62?,67+,68-,69?,74-/m00/s1
• InChIKey: HYWDRVXQXYMKKY-OWYIDXBQSA-N
• XLogP: 21.53
• TPSA: 508.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 66
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2620.92
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate (CID 158628246) 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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate.

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate 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.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

The InChIKey is HYWDRVXQXYMKKY-OWYIDXBQSA-N. The full InChI is InChI=1S/C76H80N2O18.C75H78N2O19/c1-52(79)36-45-67(82)92-63-48-60(50-91-76(57-32-18-8-19-33-57,58-37-41-61(87-2)42-38-58)59-39-43-62(88-3)44-40-59)78(49-63)66(81)35-20-9-22-46-77-65(80)34-21-23-47-89-75-70(96-74(86)56-30-16-7-17-31-56)69(95-73(85)55-28-14-6-15-29-55)68(94-72(84)54-26-12-5-13-27-54)64(93-75)51-90-71(83)53-24-10-4-11-25-53;1-87-59-39-35-56(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/h4-8,10-19,24-33,37-44,60,63-64,68-70,75H,9,20-23,34-36,45-51H2,1-3H3,(H,77,80);3-7,9-18,23-32,35-42,58,61-62,67-69,74H,8,19-22,33-34,43-50H2,1-2H3,(H,76,78)(H,80,81)/t60-,63+,64?,68+,69-,70?,75-;58-,61+,62?,67+,68-,69?,74-/m00/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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate?

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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate has a molecular weight of 2620.92 g/mol, XLogP of 21.53, 66 rotatable bonds, 3 hydrogen bond donors, and 36 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;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 158628246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).