[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate

C29H30N8O5 — CID 90113791

IUPAC[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCN(C(=O)[C@H](Cc2nn[nH]n2)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30N8O5/c1-2-41-29(40)42-37-15-13-36(14-16-37)28(39)25(19-26-32-34-35-33-26)31-27(38)24-18-22(20-9-5-3-6-10-20)17-23(30-24)21-11-7-4-8-12-21/h3-12,17-18,25H,2,13-16,19H2,1H3,(H,31,38)(H,32,33,34,35)/t25-/m0/s1
InChIKeyJIJSRTXIGRSRKI-VWLOTQADSA-N
MW570.61 g/mol
LogP2.50
Rot. Bonds9

About [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate

[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate (PubChem CID 90113791) has the molecular formula C29H30N8O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate
PubChem CID90113791
Molecular FormulaC29H30N8O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Name[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCN(C(=O)[C@H](Cc2nn[nH]n2)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30N8O5/c1-2-41-29(40)42-37-15-13-36(14-16-37)28(39)25(19-26-32-34-35-33-26)31-27(38)24-18-22(20-9-5-3-6-10-20)17-23(30-24)21-11-7-4-8-12-21/h3-12,17-18,25H,2,13-16,19H2,1H3,(H,31,38)(H,32,33,34,35)/t25-/m0/s1
InChIKeyJIJSRTXIGRSRKI-VWLOTQADSA-N
XLogP2.50
TPSA155.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87200698
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate
CID 90113918
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211606
ethyl 4-[2-[(4,6-diphenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 46233357
4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 67462173
tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
CID 67999595
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid
CID 66651828
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
CID 45273789
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate?
The IUPAC name of [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate (CID 90113791) is [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate.
What is the SMILES notation for [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate?
The canonical SMILES for [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate is CCOC(=O)ON1CCN(C(=O)[C@H](Cc2nn[nH]n2)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate?
The InChIKey is JIJSRTXIGRSRKI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N8O5/c1-2-41-29(40)42-37-15-13-36(14-16-37)28(39)25(19-26-32-34-35-33-26)31-27(38)24-18-22(20-9-5-3-6-10-20)17-23(30-24)21-11-7-4-8-12-21/h3-12,17-18,25H,2,13-16,19H2,1H3,(H,31,38)(H,32,33,34,35)/t25-/m0/s1.
What are the key properties of [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate?
[4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate has a molecular weight of 570.61 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(4,6-diphenylpyridine-2-carbonyl)amino]-3-(2H-tetrazol-5-yl)propanoyl]piperazin-1-yl] ethyl carbonate is sourced from PubChem (CID 90113791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).