1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one

C46H57N2O6P — CID 58700918

IUPAC1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one
SMILES[C-]#[N+]CCOP(C)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCc2cc(C(C)C)c(C(C)C)cc2C)C1
InChIInChI=1S/C46H57N2O6P/c1-32(2)43-27-34(5)35(28-44(43)33(3)4)15-24-45(49)48-30-42(54-55(9)53-26-25-47-6)29-39(48)31-52-46(36-13-11-10-12-14-36,37-16-20-40(50-7)21-17-37)38-18-22-41(51-8)23-19-38/h10-14,16-23,27-28,32-33,39,42H,15,24-26,29-31H2,1-5,7-9H3/t39-,42+,55?/m0/s1
InChIKeyVKWGSHWXMAOCIM-GRCWUQIQSA-N
MW764.94 g/mol
LogP10.06
Rot. Bonds18

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one (PubChem CID 58700918) has the molecular formula C46H57N2O6P and a molecular weight of 764.94 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one
PubChem CID58700918
Molecular FormulaC46H57N2O6P
Molecular Weight764.94 g/mol
Exact Mass764.40
IUPAC Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one
SMILES[C-]#[N+]CCOP(C)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCc2cc(C(C)C)c(C(C)C)cc2C)C1
InChIInChI=1S/C46H57N2O6P/c1-32(2)43-27-34(5)35(28-44(43)33(3)4)15-24-45(49)48-30-42(54-55(9)53-26-25-47-6)29-39(48)31-52-46(36-13-11-10-12-14-36,37-16-20-40(50-7)21-17-37)38-18-22-41(51-8)23-19-38/h10-14,16-23,27-28,32-33,39,42H,15,24-26,29-31H2,1-5,7-9H3/t39-,42+,55?/m0/s1
InChIKeyVKWGSHWXMAOCIM-GRCWUQIQSA-N
XLogP10.06
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one (CID 58700918) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one is [C-]#[N+]CCOP(C)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCc2cc(C(C)C)c(C(C)C)cc2C)C1.
What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one?
The InChIKey is VKWGSHWXMAOCIM-GRCWUQIQSA-N. The full InChI is InChI=1S/C46H57N2O6P/c1-32(2)43-27-34(5)35(28-44(43)33(3)4)15-24-45(49)48-30-42(54-55(9)53-26-25-47-6)29-39(48)31-52-46(36-13-11-10-12-14-36,37-16-20-40(50-7)21-17-37)38-18-22-41(51-8)23-19-38/h10-14,16-23,27-28,32-33,39,42H,15,24-26,29-31H2,1-5,7-9H3/t39-,42+,55?/m0/s1.
What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one?
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one has a molecular weight of 764.94 g/mol, XLogP of 10.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-isocyanoethoxy(methyl)phosphanyl]oxypyrrolidin-1-yl]-3-[2-methyl-4,5-di(propan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 58700918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).