tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

C28H36N4O6 — CID 46233631

IUPACtert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCOCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N4O6/c1-28(2,3)38-25(34)14-13-23(27(36)32-17-15-31(16-18-32)24(33)19-37-4)30-26(35)22-12-8-11-21(29-22)20-9-6-5-7-10-20/h5-12,23H,13-19H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyQAWHPUULEYCHIA-QHCPKHFHSA-N
MW524.62 g/mol
LogP2.29
Rot. Bonds9

About tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate

tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (PubChem CID 46233631) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
PubChem CID46233631
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCOCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N4O6/c1-28(2,3)38-25(34)14-13-23(27(36)32-17-15-31(16-18-32)24(33)19-37-4)30-26(35)22-12-8-11-21(29-22)20-9-6-5-7-10-20/h5-12,23H,13-19H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyQAWHPUULEYCHIA-QHCPKHFHSA-N
XLogP2.29
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (CID 46233631) is tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is COCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The InChIKey is QAWHPUULEYCHIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-28(2,3)38-25(34)14-13-23(27(36)32-17-15-31(16-18-32)24(33)19-37-4)30-26(35)22-12-8-11-21(29-22)20-9-6-5-7-10-20/h5-12,23H,13-19H2,1-4H3,(H,30,35)/t23-/m0/s1.
What are the key properties of tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate has a molecular weight of 524.62 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 46233631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).