(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

C27H20N4O7 — CID 27160632

IUPAC(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(c1ccccc1O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C27H20N4O7/c32-18-14-8-7-13-17(18)19(20-22(33)28-26(37)30(24(20)35)15-9-3-1-4-10-15)21-23(34)29-27(38)31(25(21)36)16-11-5-2-6-12-16/h1-14,19-21,32H,(H,28,33,37)(H,29,34,38)/t19?,20-,21+
InChIKeyZGGFXENFVZEDGR-SEJPIABJSA-N
MW512.48 g/mol
LogP2.27
Rot. Bonds5

About (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 27160632) has the molecular formula C27H20N4O7 and a molecular weight of 512.48 g/mol. Its IUPAC name is (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID27160632
Molecular FormulaC27H20N4O7
Molecular Weight512.48 g/mol
Exact Mass512.13
IUPAC Name(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(c1ccccc1O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C27H20N4O7/c32-18-14-8-7-13-17(18)19(20-22(33)28-26(37)30(24(20)35)15-9-3-1-4-10-15)21-23(34)29-27(38)31(25(21)36)16-11-5-2-6-12-16/h1-14,19-21,32H,(H,28,33,37)(H,29,34,38)/t19?,20-,21+
InChIKeyZGGFXENFVZEDGR-SEJPIABJSA-N
XLogP2.27
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 27160632) is (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(c1ccccc1O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZGGFXENFVZEDGR-SEJPIABJSA-N. The full InChI is InChI=1S/C27H20N4O7/c32-18-14-8-7-13-17(18)19(20-22(33)28-26(37)30(24(20)35)15-9-3-1-4-10-15)21-23(34)29-27(38)31(25(21)36)16-11-5-2-6-12-16/h1-14,19-21,32H,(H,28,33,37)(H,29,34,38)/t19?,20-,21+.
What are the key properties of (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 512.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-hydroxyphenyl)-[(5R)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 27160632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).