N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide

C25H36N6O5 — CID 89303800

IUPACN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C25H36N6O5/c1-14(2)19(21(32)25(36)29-17-9-7-6-8-10-17)30-22(33)16(5)28-24(35)20(15(3)4)31-23(34)18-13-26-11-12-27-18/h11-14,16-17,19-20H,3,6-10H2,1-2,4-5H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,19-,20-/m0/s1
InChIKeyZIXPUSTUIYNMLK-VDGAXYAQSA-N
MW500.60 g/mol
LogP0.81
Rot. Bonds11

About N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide (PubChem CID 89303800) has the molecular formula C25H36N6O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide
PubChem CID89303800
Molecular FormulaC25H36N6O5
Molecular Weight500.60 g/mol
Exact Mass500.27
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C25H36N6O5/c1-14(2)19(21(32)25(36)29-17-9-7-6-8-10-17)30-22(33)16(5)28-24(35)20(15(3)4)31-23(34)18-13-26-11-12-27-18/h11-14,16-17,19-20H,3,6-10H2,1-2,4-5H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,19-,20-/m0/s1
InChIKeyZIXPUSTUIYNMLK-VDGAXYAQSA-N
XLogP0.81
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 89307368
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 16727492
(3aS,6aR)-N-[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694181
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
(3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide
CID 118066516
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 90144484
N-(4,4-dimethylcyclohexyl)pyrazine-2-carboxamide
CID 130233496
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 70340110
(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 142118774

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide (CID 89303800) is N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide is C=C(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is ZIXPUSTUIYNMLK-VDGAXYAQSA-N. The full InChI is InChI=1S/C25H36N6O5/c1-14(2)19(21(32)25(36)29-17-9-7-6-8-10-17)30-22(33)16(5)28-24(35)20(15(3)4)31-23(34)18-13-26-11-12-27-18/h11-14,16-17,19-20H,3,6-10H2,1-2,4-5H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 89303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).