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

C29H40N4O6S — CID 46233093

IUPACtert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCCCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H40N4O6S/c1-5-6-21-40(37,38)33-19-17-32(18-20-33)28(36)25(15-16-26(34)39-29(2,3)4)31-27(35)24-14-10-13-23(30-24)22-11-8-7-9-12-22/h7-14,25H,5-6,15-21H2,1-4H3,(H,31,35)/t25-/m0/s1
InChIKeyJPFHFKTWFOCMIK-VWLOTQADSA-N
MW572.73 g/mol
LogP3.24
Rot. Bonds11

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

tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (PubChem CID 46233093) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
PubChem CID46233093
Molecular FormulaC29H40N4O6S
Molecular Weight572.73 g/mol
Exact Mass572.27
IUPAC Nametert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
SMILESCCCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H40N4O6S/c1-5-6-21-40(37,38)33-19-17-32(18-20-33)28(36)25(15-16-26(34)39-29(2,3)4)31-27(35)24-14-10-13-23(30-24)22-11-8-7-9-12-22/h7-14,25H,5-6,15-21H2,1-4H3,(H,31,35)/t25-/m0/s1
InChIKeyJPFHFKTWFOCMIK-VWLOTQADSA-N
XLogP3.24
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233669
tert-butyl (4S)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]-5-(4-propylpiperazin-1-yl)pentanoate
CID 46233532
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 45140549
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
(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45268593
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651657
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
butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651763
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate (CID 46233093) is tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is CCCCS(=O)(=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-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
The InChIKey is JPFHFKTWFOCMIK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-5-6-21-40(37,38)33-19-17-32(18-20-33)28(36)25(15-16-26(34)39-29(2,3)4)31-27(35)24-14-10-13-23(30-24)22-11-8-7-9-12-22/h7-14,25H,5-6,15-21H2,1-4H3,(H,31,35)/t25-/m0/s1.
What are the key properties of tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate?
tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate has a molecular weight of 572.73 g/mol, XLogP of 3.24, 11 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-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 46233093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).