[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C47H66N2O7 — CID 169069400

IUPAC[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](OC(=O)CCC(=O)NC)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C47H66N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-45(51)49-35-43(56-46(52)33-32-44(50)48-2)34-40(49)36-55-47(37-21-18-17-19-22-37,38-24-28-41(53-3)29-25-38)39-26-30-42(54-4)31-27-39/h17-19,21-22,24-31,40,43H,5-16,20,23,32-36H2,1-4H3,(H,48,50)/t40-,43+/m0/s1
InChIKeyUDNUVHCQUVBVBB-KBWDKOKWSA-N
MW771.05 g/mol
LogP9.53
Rot. Bonds26

About [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 169069400) has the molecular formula C47H66N2O7 and a molecular weight of 771.05 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID169069400
Molecular FormulaC47H66N2O7
Molecular Weight771.05 g/mol
Exact Mass770.49
IUPAC Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](OC(=O)CCC(=O)NC)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C47H66N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-45(51)49-35-43(56-46(52)33-32-44(50)48-2)34-40(49)36-55-47(37-21-18-17-19-22-37,38-24-28-41(53-3)29-25-38)39-26-30-42(54-4)31-27-39/h17-19,21-22,24-31,40,43H,5-16,20,23,32-36H2,1-4H3,(H,48,50)/t40-,43+/m0/s1
InChIKeyUDNUVHCQUVBVBB-KBWDKOKWSA-N
XLogP9.53
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.05
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 169069400) is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCC(=O)N1C[C@H](OC(=O)CCC(=O)NC)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is UDNUVHCQUVBVBB-KBWDKOKWSA-N. The full InChI is InChI=1S/C47H66N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-45(51)49-35-43(56-46(52)33-32-44(50)48-2)34-40(49)36-55-47(37-21-18-17-19-22-37,38-24-28-41(53-3)29-25-38)39-26-30-42(54-4)31-27-39/h17-19,21-22,24-31,40,43H,5-16,20,23,32-36H2,1-4H3,(H,48,50)/t40-,43+/m0/s1.
What are the key properties of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 771.05 g/mol, XLogP of 9.53, 26 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-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 169069400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).