N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C37H35N3O5 — CID 66629024

IUPACN-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCc1ccccc1C(c1ccccc1)(c1ccccc1C)[C@]1(O)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C37H35N3O5/c1-25-13-9-11-19-29(25)37(28-17-7-4-8-18-28,30-20-12-10-14-26(30)2)36(44)23-33(45-31(36)24-41)40-22-21-32(39-35(40)43)38-34(42)27-15-5-3-6-16-27/h3-22,31,33,41,44H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,33-,36+/m1/s1
InChIKeyPNKHHHNOZNBKHO-VZDRTSEESA-N
MW601.70 g/mol
LogP5.16
Rot. Bonds8

About N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 66629024) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID66629024
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC NameN-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCc1ccccc1C(c1ccccc1)(c1ccccc1C)[C@]1(O)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C37H35N3O5/c1-25-13-9-11-19-29(25)37(28-17-7-4-8-18-28,30-20-12-10-14-26(30)2)36(44)23-33(45-31(36)24-41)40-22-21-32(39-35(40)43)38-34(42)27-15-5-3-6-16-27/h3-22,31,33,41,44H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,33-,36+/m1/s1
InChIKeyPNKHHHNOZNBKHO-VZDRTSEESA-N
XLogP5.16
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154047073
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
CID 166099176
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 58940273
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 66629024) is N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is Cc1ccccc1C(c1ccccc1)(c1ccccc1C)[C@]1(O)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO.
What is the InChIKey of N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is PNKHHHNOZNBKHO-VZDRTSEESA-N. The full InChI is InChI=1S/C37H35N3O5/c1-25-13-9-11-19-29(25)37(28-17-7-4-8-18-28,30-20-12-10-14-26(30)2)36(44)23-33(45-31(36)24-41)40-22-21-32(39-35(40)43)38-34(42)27-15-5-3-6-16-27/h3-22,31,33,41,44H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,33-,36+/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 601.70 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 66629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).