3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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

C81H126ClF3N8O17P2 — CID 167666173

About 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 167666173) has the molecular formula C81H126ClF3N8O17P2 and a molecular weight of 1638.33 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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: 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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: 167666173
• Molecular Formula: C81H126ClF3N8O17P2
• Molecular Weight: 1638.33 g/mol
• Exact Mass: 1636.84
• IUPAC Name: 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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.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
• InChI: InChI=1S/C39H45F3N2O9.C21H40N3O4P.C12H23NO3.C9H18ClN2OP/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;1-7-9-10-13-26-21(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/h4,6-7,10-11,13-20,30,33H,5,8-9,12,21-26H2,1-3H3,(H,43,46);17-20H,7-11,13-16H2,1-6H3;10-11,14H,3-9H2,1-2H3;8-9H,5,7H2,1-4H3/t30-,33+;19-,20-,29?;10-,11-;/m011./s1
• InChIKey: SRECZACIZLKPHS-IFEMJXFISA-N
• XLogP: 17.47
• TPSA: 290.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.33
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 167666173) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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.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.

What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 SRECZACIZLKPHS-IFEMJXFISA-N. The full InChI is InChI=1S/C39H45F3N2O9.C21H40N3O4P.C12H23NO3.C9H18ClN2OP/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;1-7-9-10-13-26-21(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/h4,6-7,10-11,13-20,30,33H,5,8-9,12,21-26H2,1-3H3,(H,43,46);17-20H,7-11,13-16H2,1-6H3;10-11,14H,3-9H2,1-2H3;8-9H,5,7H2,1-4H3/t30-,33+;19-,20-,29?;10-,11-;/m011./s1.

What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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?

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 1638.33 g/mol, XLogP of 17.47, 42 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 167666173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).