methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate

C27H28N4O4 — CID 1167533

IUPACmethyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O4/c1-35-27(34)20-12-14-22(15-13-20)31(26(33)23-18-28-16-17-29-23)24(19-8-4-2-5-9-19)25(32)30-21-10-6-3-7-11-21/h2,4-5,8-9,12-18,21,24H,3,6-7,10-11H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyUCBUXHJSGQGOLP-XMMPIXPASA-N
MW472.55 g/mol
LogP4.10
Rot. Bonds7

About methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate

methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate (PubChem CID 1167533) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
PubChem CID1167533
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namemethyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O4/c1-35-27(34)20-12-14-22(15-13-20)31(26(33)23-18-28-16-17-29-23)24(19-8-4-2-5-9-19)25(32)30-21-10-6-3-7-11-21/h2,4-5,8-9,12-18,21,24H,3,6-7,10-11H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyUCBUXHJSGQGOLP-XMMPIXPASA-N
XLogP4.10
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-(4-acetamidophenyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3184794
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 1167509
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 1167506
N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 1167369
N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 1167269
N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide
CID 3173742
N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 3184761
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3184615
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-naphthalen-1-ylpyrazine-2-carboxamide
CID 23910969
N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide
CID 3184828

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate (CID 1167533) is methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate is COC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is UCBUXHJSGQGOLP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O4/c1-35-27(34)20-12-14-22(15-13-20)31(26(33)23-18-28-16-17-29-23)24(19-8-4-2-5-9-19)25(32)30-21-10-6-3-7-11-21/h2,4-5,8-9,12-18,21,24H,3,6-7,10-11H2,1H3,(H,30,32)/t24-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate?
methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 472.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 1167533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).