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

C39H45N5O6 — CID 100935121

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1C[C@H](n2cc(C)c(/N=C3\CCCN3C)nc2=O)O[C@@H]1CNC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C39H45N5O6/c1-26-25-44(38(46)42-37(26)41-34-12-9-21-43(34)2)35-22-27(23-36(45)49-5)33(50-35)24-40-39(28-10-7-6-8-11-28,29-13-17-31(47-3)18-14-29)30-15-19-32(48-4)20-16-30/h6-8,10-11,13-20,25,27,33,35,40H,9,12,21-24H2,1-5H3/b41-34+/t27-,33-,35-/m1/s1
InChIKeyFRCSCFWIFLRSCP-SSJLWJMZSA-N
MW679.82 g/mol
LogP5.37
Rot. Bonds12

About 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

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 (PubChem CID 100935121) has the molecular formula C39H45N5O6 and a molecular weight of 679.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID100935121
Molecular FormulaC39H45N5O6
Molecular Weight679.82 g/mol
Exact Mass679.34
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1C[C@H](n2cc(C)c(/N=C3\CCCN3C)nc2=O)O[C@@H]1CNC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C39H45N5O6/c1-26-25-44(38(46)42-37(26)41-34-12-9-21-43(34)2)35-22-27(23-36(45)49-5)33(50-35)24-40-39(28-10-7-6-8-11-28,29-13-17-31(47-3)18-14-29)30-15-19-32(48-4)20-16-30/h6-8,10-11,13-20,25,27,33,35,40H,9,12,21-24H2,1-5H3/b41-34+/t27-,33-,35-/m1/s1
InChIKeyFRCSCFWIFLRSCP-SSJLWJMZSA-N
XLogP5.37
TPSA116.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.37
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'}

Analyze 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 with MolForge

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Related Compounds

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
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
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
4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 101485520
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
methyl 2-[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 101194730
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 102587716
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 12071204
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
[5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 156564576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1C[C@H](n2cc(C)c(/N=C3\CCCN3C)nc2=O)O[C@@H]1CNC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is FRCSCFWIFLRSCP-SSJLWJMZSA-N. The full InChI is InChI=1S/C39H45N5O6/c1-26-25-44(38(46)42-37(26)41-34-12-9-21-43(34)2)35-22-27(23-36(45)49-5)33(50-35)24-40-39(28-10-7-6-8-11-28,29-13-17-31(47-3)18-14-29)30-15-19-32(48-4)20-16-30/h6-8,10-11,13-20,25,27,33,35,40H,9,12,21-24H2,1-5H3/b41-34+/t27-,33-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 679.82 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100935121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).