acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine

C87H102N6O21 — CID 158545564

About acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine

acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine (PubChem CID 158545564) has the molecular formula C87H102N6O21 and a molecular weight of 1567.79 g/mol. Its IUPAC name is acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine.

Molecular Properties

• Compound Name: acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine
• PubChem CID: 158545564
• Molecular Formula: C87H102N6O21
• Molecular Weight: 1567.79 g/mol
• Exact Mass: 1566.71
• IUPAC Name: acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine
• SMILES: CC(=O)O.CN.CNC(=O)CCC(=O)O[C@H]1CN[C@H](C(=O)NCCOCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1.COc1ccc(C(OCCOCCNC(=O)[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H50N2O11.C35H43N3O8.C2H4O2.CH5N/c1-57-36-20-16-34(17-21-36)49(33-10-4-3-5-11-33,35-18-22-37(58-2)23-19-35)61-29-28-59-27-26-50-47(55)44-30-38(62-46(54)25-24-45(52)53)31-51(44)48(56)60-32-43-41-14-8-6-12-39(41)40-13-7-9-15-42(40)43;1-36-32(39)17-18-33(40)46-30-23-31(38-24-30)34(41)37-19-20-44-21-22-45-35(25-7-5-4-6-8-25,26-9-13-28(42-2)14-10-26)27-11-15-29(43-3)16-12-27;1-2(3)4;1-2/h3-23,38,43-44H,24-32H2,1-2H3,(H,50,55)(H,52,53);4-16,30-31,38H,17-24H2,1-3H3,(H,36,39)(H,37,41);1H3,(H,3,4);2H2,1H3/t38-,44+;30-,31+;;/m11../s1
• InChIKey: CZJVGJTVCRTIMI-HLLXDBGPSA-N
• XLogP: 9.56
• TPSA: 355.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1567.79
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine?

The IUPAC name of acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine (CID 158545564) is acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine.

What is the SMILES notation for acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine?

The canonical SMILES for acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine is CC(=O)O.CN.CNC(=O)CCC(=O)O[C@H]1CN[C@H](C(=O)NCCOCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1.COc1ccc(C(OCCOCCNC(=O)[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine?

The InChIKey is CZJVGJTVCRTIMI-HLLXDBGPSA-N. The full InChI is InChI=1S/C49H50N2O11.C35H43N3O8.C2H4O2.CH5N/c1-57-36-20-16-34(17-21-36)49(33-10-4-3-5-11-33,35-18-22-37(58-2)23-19-35)61-29-28-59-27-26-50-47(55)44-30-38(62-46(54)25-24-45(52)53)31-51(44)48(56)60-32-43-41-14-8-6-12-39(41)40-13-7-9-15-42(40)43;1-36-32(39)17-18-33(40)46-30-23-31(38-24-30)34(41)37-19-20-44-21-22-45-35(25-7-5-4-6-8-25,26-9-13-28(42-2)14-10-26)27-11-15-29(43-3)16-12-27;1-2(3)4;1-2/h3-23,38,43-44H,24-32H2,1-2H3,(H,50,55)(H,52,53);4-16,30-31,38H,17-24H2,1-3H3,(H,36,39)(H,37,41);1H3,(H,3,4);2H2,1H3/t38-,44+;30-,31+;;/m11../s1.

What are the key properties of acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine?

acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine has a molecular weight of 1567.79 g/mol, XLogP of 9.56, 36 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine is sourced from PubChem (CID 158545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).