[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C177H193N13O34P2 — CID 159676617

About [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 159676617) has the molecular formula C177H193N13O34P2 and a molecular weight of 3108.50 g/mol. Its IUPAC name is [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 159676617
• Molecular Formula: C177H193N13O34P2
• Molecular Weight: 3108.50 g/mol
• Exact Mass: 3106.32
• IUPAC Name: [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CNC(=O)CCC(=O)OC1CN(C(=O)CCC2C(=O)c3ccccc3C2=O)CC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCN2C(=O)c3ccccc3C2=O)C1.COc1ccc(C(OCC2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/2C46H53N4O8P.C43H44N2O9.C42H43N3O9/c1-32(2)50(33(3)4)59(57-28-12-26-47)58-42-30-48(43(51)25-27-49-44(52)40-15-10-11-16-41(40)45(49)53)29-34(42)31-56-46(35-13-8-7-9-14-35,36-17-21-38(54-5)22-18-36)37-19-23-39(55-6)24-20-37;1-32(2)50(33(3)4)59(57-28-12-26-47)58-40-29-37(49(30-40)43(51)25-27-48-44(52)41-15-10-11-16-42(41)45(48)53)31-56-46(34-13-8-7-9-14-34,35-17-21-38(54-5)22-18-35)36-19-23-39(55-6)24-20-36;1-44-38(46)22-24-40(48)54-37-26-45(39(47)23-21-36-41(49)34-11-7-8-12-35(34)42(36)50)25-28(37)27-53-43(29-9-5-4-6-10-29,30-13-17-32(51-2)18-14-30)31-15-19-33(52-3)20-16-31;1-43-37(46)21-22-39(48)54-34-25-31(45(26-34)38(47)23-24-44-40(49)35-11-7-8-12-36(35)41(44)50)27-53-42(28-9-5-4-6-10-28,29-13-17-32(51-2)18-14-29)30-15-19-33(52-3)20-16-30/h7-11,13-24,32-34,42H,12,25,27-31H2,1-6H3;7-11,13-24,32-33,37,40H,12,25,27-31H2,1-6H3;4-20,28,36-37H,21-27H2,1-3H3,(H,44,46);4-20,31,34H,21-27H2,1-3H3,(H,43,46)/t;37-,40+,59?;;31-,34+/m.0.0/s1
• InChIKey: MURGXWFRMZORQU-ALEBDZAWSA-N
• XLogP: 25.90
• TPSA: 540.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 68
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3108.50
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 159676617) is [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CNC(=O)CCC(=O)OC1CN(C(=O)CCC2C(=O)c3ccccc3C2=O)CC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCN2C(=O)c3ccccc3C2=O)C1.COc1ccc(C(OCC2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is MURGXWFRMZORQU-ALEBDZAWSA-N. The full InChI is InChI=1S/2C46H53N4O8P.C43H44N2O9.C42H43N3O9/c1-32(2)50(33(3)4)59(57-28-12-26-47)58-42-30-48(43(51)25-27-49-44(52)40-15-10-11-16-41(40)45(49)53)29-34(42)31-56-46(35-13-8-7-9-14-35,36-17-21-38(54-5)22-18-36)37-19-23-39(55-6)24-20-37;1-32(2)50(33(3)4)59(57-28-12-26-47)58-40-29-37(49(30-40)43(51)25-27-48-44(52)41-15-10-11-16-42(41)45(48)53)31-56-46(34-13-8-7-9-14-34,35-17-21-38(54-5)22-18-35)36-19-23-39(55-6)24-20-36;1-44-38(46)22-24-40(48)54-37-26-45(39(47)23-21-36-41(49)34-11-7-8-12-35(34)42(36)50)25-28(37)27-53-43(29-9-5-4-6-10-29,30-13-17-32(51-2)18-14-30)31-15-19-33(52-3)20-16-31;1-43-37(46)21-22-39(48)54-34-25-31(45(26-34)38(47)23-24-44-40(49)35-11-7-8-12-36(35)41(44)50)27-53-42(28-9-5-4-6-10-28,29-13-17-32(51-2)18-14-29)30-15-19-33(52-3)20-16-30/h7-11,13-24,32-34,42H,12,25,27-31H2,1-6H3;7-11,13-24,32-33,37,40H,12,25,27-31H2,1-6H3;4-20,28,36-37H,21-27H2,1-3H3,(H,44,46);4-20,31,34H,21-27H2,1-3H3,(H,43,46)/t;37-,40+,59?;;31-,34+/m.0.0/s1.

What are the key properties of [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 3108.50 g/mol, XLogP of 25.90, 68 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 159676617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).