N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C45H42N4O11 — CID 10876556

IUPACN-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H42N4O11/c1-55-35-21-17-33(18-22-35)45(32-14-7-4-8-15-32,34-19-23-36(56-2)24-20-34)59-28-38-41(58-29-57-27-31-13-9-10-16-37(31)49(53)54)40(50)43(60-38)48-26-25-39(47-44(48)52)46-42(51)30-11-5-3-6-12-30/h3-26,38,40-41,43,50H,27-29H2,1-2H3,(H,46,47,51,52)/t38-,40-,41-,43-/m0/s1
InChIKeyLKSFHANCRKFGRD-ZCKLXKBMSA-N
MW814.85 g/mol
LogP6.25
Rot. Bonds17

About N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10876556) has the molecular formula C45H42N4O11 and a molecular weight of 814.85 g/mol. Its IUPAC name is N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID10876556
Molecular FormulaC45H42N4O11
Molecular Weight814.85 g/mol
Exact Mass814.29
IUPAC NameN-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H42N4O11/c1-55-35-21-17-33(18-22-35)45(32-14-7-4-8-15-32,34-19-23-36(56-2)24-20-34)59-28-38-41(58-29-57-27-31-13-9-10-16-37(31)49(53)54)40(50)43(60-38)48-26-25-39(47-44(48)52)46-42(51)30-11-5-3-6-12-30/h3-26,38,40-41,43,50H,27-29H2,1-2H3,(H,46,47,51,52)/t38-,40-,41-,43-/m0/s1
InChIKeyLKSFHANCRKFGRD-ZCKLXKBMSA-N
XLogP6.25
TPSA182.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10876556) is N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is LKSFHANCRKFGRD-ZCKLXKBMSA-N. The full InChI is InChI=1S/C45H42N4O11/c1-55-35-21-17-33(18-22-35)45(32-14-7-4-8-15-32,34-19-23-36(56-2)24-20-34)59-28-38-41(58-29-57-27-31-13-9-10-16-37(31)49(53)54)40(50)43(60-38)48-26-25-39(47-44(48)52)46-42(51)30-11-5-3-6-12-30/h3-26,38,40-41,43,50H,27-29H2,1-2H3,(H,46,47,51,52)/t38-,40-,41-,43-/m0/s1.
What are the key properties of N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 814.85 g/mol, XLogP of 6.25, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10876556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).