N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide

C32H35N3O6 — CID 90410801

IUPACN-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide
SMILESCOc1ccc(C(OC[C@H](Cn2ccc(NC(C)=O)nc2=O)[C@@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H35N3O6/c1-22(36)24(20-35-19-18-30(33-23(2)37)34-31(35)38)21-41-32(25-8-6-5-7-9-25,26-10-14-28(39-3)15-11-26)27-12-16-29(40-4)17-13-27/h5-19,22,24,36H,20-21H2,1-4H3,(H,33,34,37,38)/t22-,24+/m1/s1
InChIKeyJNKAVGWNDSXNOM-VWNXMTODSA-N
MW557.65 g/mol
LogP4.22
Rot. Bonds12

About N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 90410801) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide
PubChem CID90410801
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC NameN-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide
SMILESCOc1ccc(C(OC[C@H](Cn2ccc(NC(C)=O)nc2=O)[C@@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H35N3O6/c1-22(36)24(20-35-19-18-30(33-23(2)37)34-31(35)38)21-41-32(25-8-6-5-7-9-25,26-10-14-28(39-3)15-11-26)27-12-16-29(40-4)17-13-27/h5-19,22,24,36H,20-21H2,1-4H3,(H,33,34,37,38)/t22-,24+/m1/s1
InChIKeyJNKAVGWNDSXNOM-VWNXMTODSA-N
XLogP4.22
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2S,3R)-3-hydroxy-2-(hydroxymethyl)butyl]-2-oxopyrimidin-4-yl]acetamide
CID 90410776
N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
CID 132531152
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 11028908
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propanoic acid
CID 101196623
[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
CID 99658157
N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide
CID 11614411
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide (CID 90410801) is N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide is COc1ccc(C(OC[C@H](Cn2ccc(NC(C)=O)nc2=O)[C@@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide?
The InChIKey is JNKAVGWNDSXNOM-VWNXMTODSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-22(36)24(20-35-19-18-30(33-23(2)37)34-31(35)38)21-41-32(25-8-6-5-7-9-25,26-10-14-28(39-3)15-11-26)27-12-16-29(40-4)17-13-27/h5-19,22,24,36H,20-21H2,1-4H3,(H,33,34,37,38)/t22-,24+/m1/s1.
What are the key properties of N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide?
N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 557.65 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxybutyl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 90410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).