(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one

C34H34N2O4 — CID 142824004

IUPAC(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
SMILESO=C1N(Cc2ccccc2)C(Cc2ccc(O)cc2)[C@H](O)[C@@H](O)C2(C[C@@H]2c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H34N2O4/c37-28-18-16-24(17-19-28)20-30-31(38)32(39)34(21-29(34)27-14-8-3-9-15-27)36(23-26-12-6-2-7-13-26)33(40)35(30)22-25-10-4-1-5-11-25/h1-19,29-32,37-39H,20-23H2/t29-,30?,31+,32-,34?/m1/s1
InChIKeyYWPCRMKOPWLLHG-VCJCGLSSSA-N
MW534.66 g/mol
LogP5.09
Rot. Bonds7

About (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one

(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one (PubChem CID 142824004) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one.

Molecular Properties

Compound Name(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
PubChem CID142824004
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
SMILESO=C1N(Cc2ccccc2)C(Cc2ccc(O)cc2)[C@H](O)[C@@H](O)C2(C[C@@H]2c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H34N2O4/c37-28-18-16-24(17-19-28)20-30-31(38)32(39)34(21-29(34)27-14-8-3-9-15-27)36(23-26-12-6-2-7-13-26)33(40)35(30)22-25-10-4-1-5-11-25/h1-19,29-32,37-39H,20-23H2/t29-,30?,31+,32-,34?/m1/s1
InChIKeyYWPCRMKOPWLLHG-VCJCGLSSSA-N
XLogP5.09
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
CID 143297262
(3aS,8R,8aS)-2'-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-5,7-bis[(3-nitrophenyl)methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 142823637
2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
CID 143072897
(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 143297287
1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
CID 142959508
(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
CID 10256533
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327195
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 21146999
1-benzyl-3,3-difluoro-5-hydroxypyrrolidin-2-one
CID 101435027
4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol
CID 19431895

Frequently Asked Questions

What is the IUPAC name of (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one?
The IUPAC name of (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one (CID 142824004) is (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one.
What is the SMILES notation for (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one?
The canonical SMILES for (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one is O=C1N(Cc2ccccc2)C(Cc2ccc(O)cc2)[C@H](O)[C@@H](O)C2(C[C@@H]2c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one?
The InChIKey is YWPCRMKOPWLLHG-VCJCGLSSSA-N. The full InChI is InChI=1S/C34H34N2O4/c37-28-18-16-24(17-19-28)20-30-31(38)32(39)34(21-29(34)27-14-8-3-9-15-27)36(23-26-12-6-2-7-13-26)33(40)35(30)22-25-10-4-1-5-11-25/h1-19,29-32,37-39H,20-23H2/t29-,30?,31+,32-,34?/m1/s1.
What are the key properties of (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one?
(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one has a molecular weight of 534.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one is sourced from PubChem (CID 142824004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).