[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C49H68N2O7 — CID 169069376

IUPAC[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](OC(=O)CCC(=O)NC)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C49H68N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-47(53)51-37-45(58-48(54)35-34-46(52)50-2)36-42(51)38-57-49(39-23-20-19-21-24-39,40-26-30-43(55-3)31-27-40)41-28-32-44(56-4)33-29-41/h12-13,19-21,23-24,26-33,42,45H,5-11,14-18,22,25,34-38H2,1-4H3,(H,50,52)/b13-12-/t42-,45+/m0/s1
InChIKeySDWISAMSOSEFAO-NKYKHPSRSA-N
MW797.09 g/mol
LogP10.09
Rot. Bonds27

About [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 169069376) has the molecular formula C49H68N2O7 and a molecular weight of 797.09 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID169069376
Molecular FormulaC49H68N2O7
Molecular Weight797.09 g/mol
Exact Mass796.50
IUPAC Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](OC(=O)CCC(=O)NC)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C49H68N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-47(53)51-37-45(58-48(54)35-34-46(52)50-2)36-42(51)38-57-49(39-23-20-19-21-24-39,40-26-30-43(55-3)31-27-40)41-28-32-44(56-4)33-29-41/h12-13,19-21,23-24,26-33,42,45H,5-11,14-18,22,25,34-38H2,1-4H3,(H,50,52)/b13-12-/t42-,45+/m0/s1
InChIKeySDWISAMSOSEFAO-NKYKHPSRSA-N
XLogP10.09
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 169069376) is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CCCCCCCC/C=C\CCCCCCCC(=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-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is SDWISAMSOSEFAO-NKYKHPSRSA-N. The full InChI is InChI=1S/C49H68N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-47(53)51-37-45(58-48(54)35-34-46(52)50-2)36-42(51)38-57-49(39-23-20-19-21-24-39,40-26-30-43(55-3)31-27-40)41-28-32-44(56-4)33-29-41/h12-13,19-21,23-24,26-33,42,45H,5-11,14-18,22,25,34-38H2,1-4H3,(H,50,52)/b13-12-/t42-,45+/m0/s1.
What are the key properties of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 797.09 g/mol, XLogP of 10.09, 27 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-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 169069376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).