[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C47H58N2O7 — CID 58700917

IUPAC[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)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/C47H58N2O7/c1-31(2)42-26-33(5)34(27-43(42)32(3)4)14-24-45(51)49-29-41(56-46(52)25-23-44(50)48-6)28-38(49)30-55-47(35-12-10-9-11-13-35,36-15-19-39(53-7)20-16-36)37-17-21-40(54-8)22-18-37/h9-13,15-22,26-27,31-32,38,41H,14,23-25,28-30H2,1-8H3,(H,48,50)/t38-,41+/m0/s1
InChIKeyKPQVQFNNORANNI-ZSFNYQMMSA-N
MW762.99 g/mol
LogP8.24
Rot. Bonds17

About [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58700917) has the molecular formula C47H58N2O7 and a molecular weight of 762.99 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58700917
Molecular FormulaC47H58N2O7
Molecular Weight762.99 g/mol
Exact Mass762.42
IUPAC Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)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/C47H58N2O7/c1-31(2)42-26-33(5)34(27-43(42)32(3)4)14-24-45(51)49-29-41(56-46(52)25-23-44(50)48-6)28-38(49)30-55-47(35-12-10-9-11-13-35,36-15-19-39(53-7)20-16-36)37-17-21-40(54-8)22-18-37/h9-13,15-22,26-27,31-32,38,41H,14,23-25,28-30H2,1-8H3,(H,48,50)/t38-,41+/m0/s1
InChIKeyKPQVQFNNORANNI-ZSFNYQMMSA-N
XLogP8.24
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58700917) is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)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 [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is KPQVQFNNORANNI-ZSFNYQMMSA-N. The full InChI is InChI=1S/C47H58N2O7/c1-31(2)42-26-33(5)34(27-43(42)32(3)4)14-24-45(51)49-29-41(56-46(52)25-23-44(50)48-6)28-38(49)30-55-47(35-12-10-9-11-13-35,36-15-19-39(53-7)20-16-36)37-17-21-40(54-8)22-18-37/h9-13,15-22,26-27,31-32,38,41H,14,23-25,28-30H2,1-8H3,(H,48,50)/t38-,41+/m0/s1.
What are the key properties of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 762.99 g/mol, XLogP of 8.24, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[2-methyl-4,5-di(propan-2-yl)phenyl]propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58700917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).