4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate

C120H173ClF6N10O27P2 — CID 158150710

About 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate (PubChem CID 158150710) has the molecular formula C120H173ClF6N10O27P2 and a molecular weight of 2399.14 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 158150710
• Molecular Formula: C120H173ClF6N10O27P2
• Molecular Weight: 2399.14 g/mol
• Exact Mass: 2397.15
• IUPAC Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)N(C(C)C)P(Cl)OCCC#N.CCCCCOC(=O)N1C[C@H](O)C[C@H]1CC.CCCCCOC(=O)N1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1CC.CN.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)OCCCCCC(=O)C(F)(F)F)C1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H45F3N2O9.C38H42F3NO10.C21H40N3O4P.C12H23NO3.C9H18ClN2OP.CH5N/c1-43-35(46)21-22-36(47)53-33-24-30(44(25-33)37(48)51-23-9-5-8-12-34(45)39(40,41)42)26-52-38(27-10-6-4-7-11-27,28-13-17-31(49-2)18-14-28)29-15-19-32(50-3)20-16-29;1-48-30-16-12-27(13-17-30)37(26-9-5-3-6-10-26,28-14-18-31(49-2)19-15-28)51-25-29-23-32(52-35(46)21-20-34(44)45)24-42(29)36(47)50-22-8-4-7-11-33(43)38(39,40)41;1-7-9-10-13-26-21(25)23-16-20(15-19(23)8-2)28-29(27-14-11-12-22)24(17(3)4)18(5)6;1-3-5-6-7-16-12(15)13-9-11(14)8-10(13)4-2;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-2/h4,6-7,10-11,13-20,30,33H,5,8-9,12,21-26H2,1-3H3,(H,43,46);3,5-6,9-10,12-19,29,32H,4,7-8,11,20-25H2,1-2H3,(H,44,45);17-20H,7-11,13-16H2,1-6H3;10-11,14H,3-9H2,1-2H3;8-9H,5,7H2,1-4H3;2H2,1H3/t30-,33+;29-,32+;19-,20-,29?;10-,11-;;/m0011../s1
• InChIKey: FVBMRHIIJLDUJF-WTUHYGBWSA-N
• XLogP: 23.74
• TPSA: 454.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 60
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.14
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate (CID 158150710) is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate is CC(C)N(C(C)C)P(Cl)OCCC#N.CCCCCOC(=O)N1C[C@H](O)C[C@H]1CC.CCCCCOC(=O)N1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1CC.CN.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)OCCCCCC(=O)C(F)(F)F)C1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate?

The InChIKey is FVBMRHIIJLDUJF-WTUHYGBWSA-N. The full InChI is InChI=1S/C39H45F3N2O9.C38H42F3NO10.C21H40N3O4P.C12H23NO3.C9H18ClN2OP.CH5N/c1-43-35(46)21-22-36(47)53-33-24-30(44(25-33)37(48)51-23-9-5-8-12-34(45)39(40,41)42)26-52-38(27-10-6-4-7-11-27,28-13-17-31(49-2)18-14-28)29-15-19-32(50-3)20-16-29;1-48-30-16-12-27(13-17-30)37(26-9-5-3-6-10-26,28-14-18-31(49-2)19-15-28)51-25-29-23-32(52-35(46)21-20-34(44)45)24-42(29)36(47)50-22-8-4-7-11-33(43)38(39,40)41;1-7-9-10-13-26-21(25)23-16-20(15-19(23)8-2)28-29(27-14-11-12-22)24(17(3)4)18(5)6;1-3-5-6-7-16-12(15)13-9-11(14)8-10(13)4-2;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-2/h4,6-7,10-11,13-20,30,33H,5,8-9,12,21-26H2,1-3H3,(H,43,46);3,5-6,9-10,12-19,29,32H,4,7-8,11,20-25H2,1-2H3,(H,44,45);17-20H,7-11,13-16H2,1-6H3;10-11,14H,3-9H2,1-2H3;8-9H,5,7H2,1-4H3;2H2,1H3/t30-,33+;29-,32+;19-,20-,29?;10-,11-;;/m0011../s1.

What are the key properties of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate?

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 2399.14 g/mol, XLogP of 23.74, 60 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158150710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).