N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide

C25H31N5O5S2 — CID 164629216

IUPACN-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCSC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H31N5O5S2/c1-25(15-35-25)21(31)17(11-16-7-5-4-6-8-16)28-23(33)19(13-36-2)30-24(34)20(14-37-3)29-22(32)18-12-26-9-10-27-18/h4-10,12,17,19-20H,11,13-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t17-,19-,20-,25+/m0/s1
InChIKeyRRNSHPBKYQQJCN-YMGHSFPGSA-N
MW545.69 g/mol
LogP0.87
Rot. Bonds14

About N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 164629216) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
PubChem CID164629216
Molecular FormulaC25H31N5O5S2
Molecular Weight545.69 g/mol
Exact Mass545.18
IUPAC NameN-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCSC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H31N5O5S2/c1-25(15-35-25)21(31)17(11-16-7-5-4-6-8-16)28-23(33)19(13-36-2)30-24(34)20(14-37-3)29-22(32)18-12-26-9-10-27-18/h4-10,12,17,19-20H,11,13-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t17-,19-,20-,25+/m0/s1
InChIKeyRRNSHPBKYQQJCN-YMGHSFPGSA-N
XLogP0.87
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]pyrazine-2-carboxamide;molecular hydrogen
CID 144562111
N-[3-methoxy-1-[[3-methoxy-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 74833669
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 164629216) is N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide is CSC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is RRNSHPBKYQQJCN-YMGHSFPGSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-25(15-35-25)21(31)17(11-16-7-5-4-6-8-16)28-23(33)19(13-36-2)30-24(34)20(14-37-3)29-22(32)18-12-26-9-10-27-18/h4-10,12,17,19-20H,11,13-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t17-,19-,20-,25+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 0.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 164629216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).