benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate

C29H33N7O6S2 — CID 91292172

IUPACbenzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=S)NC(=O)[C@H]3CCCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C29H33N7O6S2/c1-18(2)44(40,41)21-13-11-20(12-14-21)22-16-31-25(30)24(32-22)27(38)34-35-28(43)33-26(37)23-10-6-7-15-36(23)29(39)42-17-19-8-4-3-5-9-19/h3-5,8-9,11-14,16,18,23H,6-7,10,15,17H2,1-2H3,(H2,30,31)(H,34,38)(H2,33,35,37,43)/t23-/m1/s1
InChIKeyCADLTZPGFKGNPZ-HSZRJFAPSA-N
MW639.76 g/mol
LogP2.73
Rot. Bonds7

About benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate

benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate (PubChem CID 91292172) has the molecular formula C29H33N7O6S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate
PubChem CID91292172
Molecular FormulaC29H33N7O6S2
Molecular Weight639.76 g/mol
Exact Mass639.19
IUPAC Namebenzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=S)NC(=O)[C@H]3CCCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C29H33N7O6S2/c1-18(2)44(40,41)21-13-11-20(12-14-21)22-16-31-25(30)24(32-22)27(38)34-35-28(43)33-26(37)23-10-6-7-15-36(23)29(39)42-17-19-8-4-3-5-9-19/h3-5,8-9,11-14,16,18,23H,6-7,10,15,17H2,1-2H3,(H2,30,31)(H,34,38)(H2,33,35,37,43)/t23-/m1/s1
InChIKeyCADLTZPGFKGNPZ-HSZRJFAPSA-N
XLogP2.73
TPSA185.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.76
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazide;N-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide;benzyl (2S)-2-[4-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]-3-sulfanylidenebutanoyl]piperidine-1-carboxylate;methyl 3-amino-6-bromopyrazine-2-carboxylate
CID 157123130
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 146163582
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582841
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate (CID 91292172) is benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=S)NC(=O)[C@H]3CCCCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is CADLTZPGFKGNPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N7O6S2/c1-18(2)44(40,41)21-13-11-20(12-14-21)22-16-31-25(30)24(32-22)27(38)34-35-28(43)33-26(37)23-10-6-7-15-36(23)29(39)42-17-19-8-4-3-5-9-19/h3-5,8-9,11-14,16,18,23H,6-7,10,15,17H2,1-2H3,(H2,30,31)(H,34,38)(H2,33,35,37,43)/t23-/m1/s1.
What are the key properties of benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate?
benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91292172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).