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

C28H38N4O4 — CID 46233532

IUPACtert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
SMILESCCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H38N4O4/c1-5-16-31-17-19-32(20-18-31)27(35)24(14-15-25(33)36-28(2,3)4)30-26(34)23-13-9-12-22(29-23)21-10-7-6-8-11-21/h6-13,24H,5,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1
InChIKeyDIIRZJJQHDDARZ-DEOSSOPVSA-N
MW494.64 g/mol
LogP3.52
Rot. Bonds9

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

tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate (PubChem CID 46233532) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
PubChem CID46233532
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
SMILESCCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H38N4O4/c1-5-16-31-17-19-32(20-18-31)27(35)24(14-15-25(33)36-28(2,3)4)30-26(34)23-13-9-12-22(29-23)21-10-7-6-8-11-21/h6-13,24H,5,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1
InChIKeyDIIRZJJQHDDARZ-DEOSSOPVSA-N
XLogP3.52
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate with MolForge

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Related Compounds

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233669
tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233093
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 45140549
4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651657
(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45268593
ethyl 4-[2-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651679
ethyl 4-[(2S)-2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate?
The IUPAC name of tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate (CID 46233532) is tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate is CCCN1CCN(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-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate?
The InChIKey is DIIRZJJQHDDARZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-5-16-31-17-19-32(20-18-31)27(35)24(14-15-25(33)36-28(2,3)4)30-26(34)23-13-9-12-22(29-23)21-10-7-6-8-11-21/h6-13,24H,5,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1.
What are the key properties of tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate?
tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate has a molecular weight of 494.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 46233532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).