2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid

C39H44N4O8 — CID 15450784

IUPAC2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(/N=C4\CCCN4C)nc3=O)[C@H](OC)[C@@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H44N4O8/c1-25-23-43(38(46)41-36(25)40-33-12-9-21-42(33)2)37-35(49-5)31(22-34(44)45)32(51-37)24-50-39(26-10-7-6-8-11-26,27-13-17-29(47-3)18-14-27)28-15-19-30(48-4)20-16-28/h6-8,10-11,13-20,23,31-32,35,37H,9,12,21-22,24H2,1-5H3,(H,44,45)/b40-33+/t31-,32-,35-,37-/m1/s1
InChIKeyXURFBCLCJZNTNL-VHLGNBBQSA-N
MW696.80 g/mol
LogP5.34
Rot. Bonds13

About 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid

2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid (PubChem CID 15450784) has the molecular formula C39H44N4O8 and a molecular weight of 696.80 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid
PubChem CID15450784
Molecular FormulaC39H44N4O8
Molecular Weight696.80 g/mol
Exact Mass696.32
IUPAC Name2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(/N=C4\CCCN4C)nc3=O)[C@H](OC)[C@@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H44N4O8/c1-25-23-43(38(46)41-36(25)40-33-12-9-21-42(33)2)37-35(49-5)31(22-34(44)45)32(51-37)24-50-39(26-10-7-6-8-11-26,27-13-17-29(47-3)18-14-27)28-15-19-30(48-4)20-16-28/h6-8,10-11,13-20,23,31-32,35,37H,9,12,21-22,24H2,1-5H3,(H,44,45)/b40-33+/t31-,32-,35-,37-/m1/s1
InChIKeyXURFBCLCJZNTNL-VHLGNBBQSA-N
XLogP5.34
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 166105453
methyl 2-[(2S,3R,5R)-2-[[[bis(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetate
CID 100935121
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 126969888
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 146242415
[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 100911055
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
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CID 10861318
1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid (CID 15450784) is 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(/N=C4\CCCN4C)nc3=O)[C@H](OC)[C@@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid?
The InChIKey is XURFBCLCJZNTNL-VHLGNBBQSA-N. The full InChI is InChI=1S/C39H44N4O8/c1-25-23-43(38(46)41-36(25)40-33-12-9-21-42(33)2)37-35(49-5)31(22-34(44)45)32(51-37)24-50-39(26-10-7-6-8-11-26,27-13-17-29(47-3)18-14-27)28-15-19-30(48-4)20-16-28/h6-8,10-11,13-20,23,31-32,35,37H,9,12,21-22,24H2,1-5H3,(H,44,45)/b40-33+/t31-,32-,35-,37-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid?
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid has a molecular weight of 696.80 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 15450784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).