2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid

C44H52N2O9 — CID 175366107

IUPAC2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(O)(C=O)COCc2ccccc2)CNCCN1C(=O)O
InChIInChI=1S/C44H52N2O9/c1-42(2,3)44(30-45-24-25-46(44)41(49)50)39(48)37(53-27-34-18-10-5-11-19-34)38(54-28-35-20-12-6-13-21-35)40(55-29-36-22-14-7-15-23-36)43(51,31-47)32-52-26-33-16-8-4-9-17-33/h4-23,31,37-38,40,45,51H,24-30,32H2,1-3H3,(H,49,50)
InChIKeyNXJVEUPVMJZBFD-UHFFFAOYSA-N
MW752.91 g/mol
LogP5.83
Rot. Bonds19

About 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid

2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid (PubChem CID 175366107) has the molecular formula C44H52N2O9 and a molecular weight of 752.91 g/mol. Its IUPAC name is 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
PubChem CID175366107
Molecular FormulaC44H52N2O9
Molecular Weight752.91 g/mol
Exact Mass752.37
IUPAC Name2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1(C(=O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(O)(C=O)COCc2ccccc2)CNCCN1C(=O)O
InChIInChI=1S/C44H52N2O9/c1-42(2,3)44(30-45-24-25-46(44)41(49)50)39(48)37(53-27-34-18-10-5-11-19-34)38(54-28-35-20-12-6-13-21-35)40(55-29-36-22-14-7-15-23-36)43(51,31-47)32-52-26-33-16-8-4-9-17-33/h4-23,31,37-38,40,45,51H,24-30,32H2,1-3H3,(H,49,50)
InChIKeyNXJVEUPVMJZBFD-UHFFFAOYSA-N
XLogP5.83
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
CID 170080937
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
CID 166937587
(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
CID 10706614
tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
CID 170081301
benzyl 4,7-diazaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 78357894
[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
CID 162716378
(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
CID 154989624
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid (CID 175366107) is 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid is CC(C)(C)C1(C(=O)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(O)(C=O)COCc2ccccc2)CNCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid?
The InChIKey is NXJVEUPVMJZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O9/c1-42(2,3)44(30-45-24-25-46(44)41(49)50)39(48)37(53-27-34-18-10-5-11-19-34)38(54-28-35-20-12-6-13-21-35)40(55-29-36-22-14-7-15-23-36)43(51,31-47)32-52-26-33-16-8-4-9-17-33/h4-23,31,37-38,40,45,51H,24-30,32H2,1-3H3,(H,49,50).
What are the key properties of 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid?
2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid has a molecular weight of 752.91 g/mol, XLogP of 5.83, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175366107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).