[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid

C41H57N3O7 — CID 67297954

IUPAC[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid
SMILESCC(C)(C)[C@](O)(CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)O)c1ccc(O)c(CO)c1
InChIInChI=1S/C41H57N3O7/c1-40(2,3)41(50,33-20-21-37(46)32(28-33)29-45)30-44(39(48)49)25-15-8-6-4-5-7-14-24-43-26-22-34(23-27-43)51-38(47)42-36-19-13-12-18-35(36)31-16-10-9-11-17-31/h9-13,16-21,28,34,45-46,50H,4-8,14-15,22-27,29-30H2,1-3H3,(H,42,47)(H,48,49)/t41-/m0/s1
InChIKeyQNWBDJDCLBCATK-RWYGWLOXSA-N
MW703.92 g/mol
LogP8.21
Rot. Bonds17

About [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid

[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid (PubChem CID 67297954) has the molecular formula C41H57N3O7 and a molecular weight of 703.92 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid
PubChem CID67297954
Molecular FormulaC41H57N3O7
Molecular Weight703.92 g/mol
Exact Mass703.42
IUPAC Name[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid
SMILESCC(C)(C)[C@](O)(CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)O)c1ccc(O)c(CO)c1
InChIInChI=1S/C41H57N3O7/c1-40(2,3)41(50,33-20-21-37(46)32(28-33)29-45)30-44(39(48)49)25-15-8-6-4-5-7-14-24-43-26-22-34(23-27-43)51-38(47)42-36-19-13-12-18-35(36)31-16-10-9-11-17-31/h9-13,16-21,28,34,45-46,50H,4-8,14-15,22-27,29-30H2,1-3H3,(H,42,47)(H,48,49)/t41-/m0/s1
InChIKeyQNWBDJDCLBCATK-RWYGWLOXSA-N
XLogP8.21
TPSA142.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.92
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610665
[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610656
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 172781887
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[2-[benzhydryl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624858
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610652
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66770430

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid?
The IUPAC name of [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid (CID 67297954) is [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid.
What is the SMILES notation for [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid?
The canonical SMILES for [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid is CC(C)(C)[C@](O)(CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)O)c1ccc(O)c(CO)c1.
What is the InChIKey of [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid?
The InChIKey is QNWBDJDCLBCATK-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H57N3O7/c1-40(2,3)41(50,33-20-21-37(46)32(28-33)29-45)30-44(39(48)49)25-15-8-6-4-5-7-14-24-43-26-22-34(23-27-43)51-38(47)42-36-19-13-12-18-35(36)31-16-10-9-11-17-31/h9-13,16-21,28,34,45-46,50H,4-8,14-15,22-27,29-30H2,1-3H3,(H,42,47)(H,48,49)/t41-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid?
[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid has a molecular weight of 703.92 g/mol, XLogP of 8.21, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutyl]-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]carbamic acid is sourced from PubChem (CID 67297954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).