N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide

C26H36N6O4S — CID 18395610

IUPACN-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(=O)c1cnccn1
InChIInChI=1S/C26H36N6O4S/c1-17(2)14-19(25(35)31-20(23(33)27-3)15-18-8-5-4-6-9-18)32-26(36)22(37)10-7-11-30-24(34)21-16-28-12-13-29-21/h4-6,8-9,12-13,16-17,19-20,22,37H,7,10-11,14-15H2,1-3H3,(H,27,33)(H,30,34)(H,31,35)(H,32,36)/t19-,20-,22?/m0/s1
InChIKeyGWTDTYCOVJLDAQ-ZDOMSUIMSA-N
MW528.68 g/mol
LogP1.29
Rot. Bonds14

About N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide

N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide (PubChem CID 18395610) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide
PubChem CID18395610
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC NameN-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(=O)c1cnccn1
InChIInChI=1S/C26H36N6O4S/c1-17(2)14-19(25(35)31-20(23(33)27-3)15-18-8-5-4-6-9-18)32-26(36)22(37)10-7-11-30-24(34)21-16-28-12-13-29-21/h4-6,8-9,12-13,16-17,19-20,22,37H,7,10-11,14-15H2,1-3H3,(H,27,33)(H,30,34)(H,31,35)(H,32,36)/t19-,20-,22?/m0/s1
InChIKeyGWTDTYCOVJLDAQ-ZDOMSUIMSA-N
XLogP1.29
TPSA142.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18395614
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
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174988999
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
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-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide?
The IUPAC name of N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide (CID 18395610) is N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(=O)c1cnccn1.
What is the InChIKey of N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide?
The InChIKey is GWTDTYCOVJLDAQ-ZDOMSUIMSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-17(2)14-19(25(35)31-20(23(33)27-3)15-18-8-5-4-6-9-18)32-26(36)22(37)10-7-11-30-24(34)21-16-28-12-13-29-21/h4-6,8-9,12-13,16-17,19-20,22,37H,7,10-11,14-15H2,1-3H3,(H,27,33)(H,30,34)(H,31,35)(H,32,36)/t19-,20-,22?/m0/s1.
What are the key properties of N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide?
N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 1.29, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide is sourced from PubChem (CID 18395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).