(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide

C28H31N3O5S — CID 70329860

IUPAC(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(C[C@@H](O)C(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)C(=O)C1)NCCc1cccs1
InChIInChI=1S/C28H31N3O5S/c32-25(17-26(33)29-13-12-24-7-4-16-37-24)28(35)31-15-14-30(27(34)19-31)18-21-8-10-23(11-9-21)36-20-22-5-2-1-3-6-22/h1-11,16,25,32H,12-15,17-20H2,(H,29,33)/t25-/m1/s1
InChIKeyJHEXKFNEMRRERW-RUZDIDTESA-N
MW521.64 g/mol
LogP2.61
Rot. Bonds11

About (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide

(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 70329860) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID70329860
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(C[C@@H](O)C(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)C(=O)C1)NCCc1cccs1
InChIInChI=1S/C28H31N3O5S/c32-25(17-26(33)29-13-12-24-7-4-16-37-24)28(35)31-15-14-30(27(34)19-31)18-21-8-10-23(11-9-21)36-20-22-5-2-1-3-6-22/h1-11,16,25,32H,12-15,17-20H2,(H,29,33)/t25-/m1/s1
InChIKeyJHEXKFNEMRRERW-RUZDIDTESA-N
XLogP2.61
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
CID 8952047
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 68750806
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 9033638
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 68748027
[4-[(4-fluorophenoxy)methyl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19585133
4-benzyl-5-oxo-N-(2-thiophen-2-ylethyl)morpholine-3-carboxamide
CID 56766014
2-[(4-phenylmethoxyphenyl)methyl]thiophene
CID 101069381
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
4-(methylamino)-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
CID 119735749

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide (CID 70329860) is (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide is O=C(C[C@@H](O)C(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)C(=O)C1)NCCc1cccs1.
What is the InChIKey of (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is JHEXKFNEMRRERW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O5S/c32-25(17-26(33)29-13-12-24-7-4-16-37-24)28(35)31-15-14-30(27(34)19-31)18-21-8-10-23(11-9-21)36-20-22-5-2-1-3-6-22/h1-11,16,25,32H,12-15,17-20H2,(H,29,33)/t25-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide?
(3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 521.64 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-oxo-4-[3-oxo-4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 70329860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).