(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide

C25H35N5O2 — CID 95058623

IUPAC(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide
SMILESCC(C)CCN(NC(=O)c1cnccn1)[C@H](C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-19(2)13-16-30(29-24(31)22-18-26-14-15-27-22)23(21-11-7-4-8-12-21)25(32)28-17-20-9-5-3-6-10-20/h3,5-6,9-10,14-15,18-19,21,23H,4,7-8,11-13,16-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyFXIAVJLESWFXED-QHCPKHFHSA-N
MW437.59 g/mol
LogP3.73
Rot. Bonds10

About (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide

(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide (PubChem CID 95058623) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide
PubChem CID95058623
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide
SMILESCC(C)CCN(NC(=O)c1cnccn1)[C@H](C(=O)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-19(2)13-16-30(29-24(31)22-18-26-14-15-27-22)23(21-11-7-4-8-12-21)25(32)28-17-20-9-5-3-6-10-20/h3,5-6,9-10,14-15,18-19,21,23H,4,7-8,11-13,16-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyFXIAVJLESWFXED-QHCPKHFHSA-N
XLogP3.73
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[butyl-(pyrazine-2-carbonylamino)amino]-2-cyclohexylacetamide
CID 53041392
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]pyrazine-2-carboxamide
CID 95292177
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-(2-methylpropyl)-N-[3-oxo-3-[[(2R)-4-phenylbutan-2-yl]amino]propyl]pyrazine-2-carboxamide
CID 7416160
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
N-[2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
CID 155088094
N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide
CID 21156827
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174988999
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-naphthalen-1-ylpyrazine-2-carboxamide
CID 23910969
N-(4-phenylbutan-2-yl)-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 71785669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide?
The IUPAC name of (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide (CID 95058623) is (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide.
What is the SMILES notation for (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide?
The canonical SMILES for (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide is CC(C)CCN(NC(=O)c1cnccn1)[C@H](C(=O)NCc1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide?
The InChIKey is FXIAVJLESWFXED-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-19(2)13-16-30(29-24(31)22-18-26-14-15-27-22)23(21-11-7-4-8-12-21)25(32)28-17-20-9-5-3-6-10-20/h3,5-6,9-10,14-15,18-19,21,23H,4,7-8,11-13,16-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide?
(2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide has a molecular weight of 437.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-cyclohexyl-2-[3-methylbutyl-(pyrazine-2-carbonylamino)amino]acetamide is sourced from PubChem (CID 95058623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).