(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

C40H45N3O8 — CID 118361991

IUPAC(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCc3ccc(C(=O)NCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C40H45N3O8/c1-40(2)26-49-39(30-15-19-31(48-3)20-16-30)51-35(40)38(47)42-24-22-34(44)37(46)43-25-28-9-13-29(14-10-28)36(45)41-23-21-27-11-17-33(18-12-27)50-32-7-5-4-6-8-32/h4-20,34-35,39,44H,21-26H2,1-3H3,(H,41,45)(H,42,47)(H,43,46)/t34?,35-,39?/m0/s1
InChIKeyILCKOYPRGPZXCD-GUHKKVQOSA-N
MW695.81 g/mol
LogP5.08
Rot. Bonds15

About (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (PubChem CID 118361991) has the molecular formula C40H45N3O8 and a molecular weight of 695.81 g/mol. Its IUPAC name is (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
PubChem CID118361991
Molecular FormulaC40H45N3O8
Molecular Weight695.81 g/mol
Exact Mass695.32
IUPAC Name(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCc3ccc(C(=O)NCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C40H45N3O8/c1-40(2)26-49-39(30-15-19-31(48-3)20-16-30)51-35(40)38(47)42-24-22-34(44)37(46)43-25-28-9-13-29(14-10-28)36(45)41-23-21-27-11-17-33(18-12-27)50-32-7-5-4-6-8-32/h4-20,34-35,39,44H,21-26H2,1-3H3,(H,41,45)(H,42,47)(H,43,46)/t34?,35-,39?/m0/s1
InChIKeyILCKOYPRGPZXCD-GUHKKVQOSA-N
XLogP5.08
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide with MolForge

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Related Compounds

2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
CID 149472562
2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
CID 118271350
ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
CID 118353415
(4R)-N-[3-hydroxy-4-oxo-4-[[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118362008
(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 59602796
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 159332434
(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 124990587
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 123833413
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 69291728
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (CID 118361991) is (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is COc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCc3ccc(C(=O)NCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1.
What is the InChIKey of (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The InChIKey is ILCKOYPRGPZXCD-GUHKKVQOSA-N. The full InChI is InChI=1S/C40H45N3O8/c1-40(2)26-49-39(30-15-19-31(48-3)20-16-30)51-35(40)38(47)42-24-22-34(44)37(46)43-25-28-9-13-29(14-10-28)36(45)41-23-21-27-11-17-33(18-12-27)50-32-7-5-4-6-8-32/h4-20,34-35,39,44H,21-26H2,1-3H3,(H,41,45)(H,42,47)(H,43,46)/t34?,35-,39?/m0/s1.
What are the key properties of (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide has a molecular weight of 695.81 g/mol, XLogP of 5.08, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 118361991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).