2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid

C47H42N4O14 — CID 67781056

IUPAC2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](O)[C@@H]2OC(CC(=O)O)(C(=O)O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42N4O14/c1-61-35-21-15-32(16-22-35)47(31-11-7-4-8-12-31,33-17-23-36(62-2)24-18-33)63-28-37-41(65-46(44(56)57,27-39(52)53)30-13-19-34(20-14-30)51(59)60)40(54)43(64-37)50-26-25-38(49-45(50)58)48-42(55)29-9-5-3-6-10-29/h3-26,37,40-41,43,54H,27-28H2,1-2H3,(H,52,53)(H,56,57)(H,48,49,55,58)/t37-,40-,41-,43-,46?/m1/s1
InChIKeyYZUJKDUARVKPGW-CAGCEEJHSA-N
MW886.87 g/mol
LogP5.53
Rot. Bonds18

About 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid

2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid (PubChem CID 67781056) has the molecular formula C47H42N4O14 and a molecular weight of 886.87 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid
PubChem CID67781056
Molecular FormulaC47H42N4O14
Molecular Weight886.87 g/mol
Exact Mass886.27
IUPAC Name2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](O)[C@@H]2OC(CC(=O)O)(C(=O)O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42N4O14/c1-61-35-21-15-32(16-22-35)47(31-11-7-4-8-12-31,33-17-23-36(62-2)24-18-33)63-28-37-41(65-46(44(56)57,27-39(52)53)30-13-19-34(20-14-30)51(59)60)40(54)43(64-37)50-26-25-38(49-45(50)58)48-42(55)29-9-5-3-6-10-29/h3-26,37,40-41,43,54H,27-28H2,1-2H3,(H,52,53)(H,56,57)(H,48,49,55,58)/t37-,40-,41-,43-,46?/m1/s1
InChIKeyYZUJKDUARVKPGW-CAGCEEJHSA-N
XLogP5.53
TPSA248.11 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.87
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid (CID 67781056) is 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](O)[C@@H]2OC(CC(=O)O)(C(=O)O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid?
The InChIKey is YZUJKDUARVKPGW-CAGCEEJHSA-N. The full InChI is InChI=1S/C47H42N4O14/c1-61-35-21-15-32(16-22-35)47(31-11-7-4-8-12-31,33-17-23-36(62-2)24-18-33)63-28-37-41(65-46(44(56)57,27-39(52)53)30-13-19-34(20-14-30)51(59)60)40(54)43(64-37)50-26-25-38(49-45(50)58)48-42(55)29-9-5-3-6-10-29/h3-26,37,40-41,43,54H,27-28H2,1-2H3,(H,52,53)(H,56,57)(H,48,49,55,58)/t37-,40-,41-,43-,46?/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid?
2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid has a molecular weight of 886.87 g/mol, XLogP of 5.53, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid is sourced from PubChem (CID 67781056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).