6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione

C111H137F6N6O18P — CID 159838755

About 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione (PubChem CID 159838755) has the molecular formula C111H137F6N6O18P and a molecular weight of 1988.30 g/mol. Its IUPAC name is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione.

Molecular Properties

• Compound Name: 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione
• PubChem CID: 159838755
• Molecular Formula: C111H137F6N6O18P
• Molecular Weight: 1988.30 g/mol
• Exact Mass: 1986.96
• IUPAC Name: 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)C(F)(F)F)C1)N(C(C)C)C(C)C
• InChI: InChI=1S/C44H57F3N3O7P.C35H40F3NO6.C32H40N2O5/c1-32(2)50(33(3)4)58(56-28-27-48-5)57-40-29-37(49(30-40)42(52)18-14-9-8-13-17-41(51)44(45,46)47)31-55-43(34-15-11-10-12-16-34,35-19-23-38(53-6)24-20-35)36-21-25-39(54-7)26-22-36;1-43-30-18-14-26(15-19-30)34(25-10-6-5-7-11-25,27-16-20-31(44-2)21-17-27)45-24-28-22-29(40)23-39(28)33(42)13-9-4-3-8-12-32(41)35(36,37)38;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33/h10-12,15-16,19-26,32-33,37,40H,8-9,13-14,17-18,27-31H2,1-4,6-7H3;5-7,10-11,14-21,28-29,40H,3-4,8-9,12-13,22-24H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3/t37-,40+,58?;28-,29+;27-,28+/m000/s1
• InChIKey: NOKLTUYCUVSFEN-DPXPHTICSA-N
• XLogP: 20.69
• TPSA: 270.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.30
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione?

The IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione (CID 159838755) is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione.

What is the SMILES notation for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione?

The canonical SMILES for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.[C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)C(F)(F)F)C1)N(C(C)C)C(C)C.

What is the InChIKey of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione?

The InChIKey is NOKLTUYCUVSFEN-DPXPHTICSA-N. The full InChI is InChI=1S/C44H57F3N3O7P.C35H40F3NO6.C32H40N2O5/c1-32(2)50(33(3)4)58(56-28-27-48-5)57-40-29-37(49(30-40)42(52)18-14-9-8-13-17-41(51)44(45,46)47)31-55-43(34-15-11-10-12-16-34,35-19-23-38(53-6)24-20-35)36-21-25-39(54-7)26-22-36;1-43-30-18-14-26(15-19-30)34(25-10-6-5-7-11-25,27-16-20-31(44-2)21-17-27)45-24-28-22-29(40)23-39(28)33(42)13-9-4-3-8-12-32(41)35(36,37)38;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33/h10-12,15-16,19-26,32-33,37,40H,8-9,13-14,17-18,27-31H2,1-4,6-7H3;5-7,10-11,14-21,28-29,40H,3-4,8-9,12-13,22-24H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3/t37-,40+,58?;28-,29+;27-,28+/m000/s1.

What are the key properties of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione?

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione has a molecular weight of 1988.30 g/mol, XLogP of 20.69, 51 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione is sourced from PubChem (CID 159838755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).