(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

C36H45N3O8S — CID 118362008

IUPAC(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
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCC3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)O2)cc1
InChIInChI=1S/C36H45N3O8S/c1-36(2)24-46-35(28-9-13-29(45-3)14-10-28)47-32(36)34(42)37-20-17-31(40)33(41)38-23-25-18-21-39(22-19-25)48(43,44)30-15-11-27(12-16-30)26-7-5-4-6-8-26/h4-16,25,31-32,35,40H,17-24H2,1-3H3,(H,37,42)(H,38,41)/t31?,32-,35?/m0/s1
InChIKeyRXSUZTWFMMPDEQ-AGZWOZCOSA-N
MW679.84 g/mol
LogP3.89
Rot. Bonds12

About (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

(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 (PubChem CID 118362008) has the molecular formula C36H45N3O8S and a molecular weight of 679.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118362008
Molecular FormulaC36H45N3O8S
Molecular Weight679.84 g/mol
Exact Mass679.29
IUPAC Name(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
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCC3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)O2)cc1
InChIInChI=1S/C36H45N3O8S/c1-36(2)24-46-35(28-9-13-29(45-3)14-10-28)47-32(36)34(42)37-20-17-31(40)33(41)38-23-25-18-21-39(22-19-25)48(43,44)30-15-11-27(12-16-30)26-7-5-4-6-8-26/h4-16,25,31-32,35,40H,17-24H2,1-3H3,(H,37,42)(H,38,41)/t31?,32-,35?/m0/s1
InChIKeyRXSUZTWFMMPDEQ-AGZWOZCOSA-N
XLogP3.89
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.84
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 49065807
N-(3,3-diphenylpropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 26796402
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCC3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)O2)cc1.
What is the InChIKey of (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?
The InChIKey is RXSUZTWFMMPDEQ-AGZWOZCOSA-N. The full InChI is InChI=1S/C36H45N3O8S/c1-36(2)24-46-35(28-9-13-29(45-3)14-10-28)47-32(36)34(42)37-20-17-31(40)33(41)38-23-25-18-21-39(22-19-25)48(43,44)30-15-11-27(12-16-30)26-7-5-4-6-8-26/h4-16,25,31-32,35,40H,17-24H2,1-3H3,(H,37,42)(H,38,41)/t31?,32-,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 679.84 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118362008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).