2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid

C21H30N6O7 — CID 7134339

IUPAC2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)COCC(=O)O)C(N)=O
InChIInChI=1S/C21H30N6O7/c1-12(2)7-14(19(22)31)26-21(33)16-8-13(25-20(32)15-9-23-4-5-24-15)3-6-27(16)17(28)10-34-11-18(29)30/h4-5,9,12-14,16H,3,6-8,10-11H2,1-2H3,(H2,22,31)(H,25,32)(H,26,33)(H,29,30)/t13-,14+,16-/m0/s1
InChIKeyDJOVYMSAYGSRBA-LZWOXQAQSA-N
MW478.51 g/mol
LogP-1.32
Rot. Bonds11

About 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 7134339) has the molecular formula C21H30N6O7 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID7134339
Molecular FormulaC21H30N6O7
Molecular Weight478.51 g/mol
Exact Mass478.22
IUPAC Name2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)COCC(=O)O)C(N)=O
InChIInChI=1S/C21H30N6O7/c1-12(2)7-14(19(22)31)26-21(33)16-8-13(25-20(32)15-9-23-4-5-24-15)3-6-27(16)17(28)10-34-11-18(29)30/h4-5,9,12-14,16H,3,6-8,10-11H2,1-2H3,(H2,22,31)(H,25,32)(H,26,33)(H,29,30)/t13-,14+,16-/m0/s1
InChIKeyDJOVYMSAYGSRBA-LZWOXQAQSA-N
XLogP-1.32
TPSA193.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

N-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 11882486
1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163079818
2-methylpropyl 4-(pyrazine-2-carbonylamino)piperidine-1-carboxylate
CID 108562616
(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
CID 11882489
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
CID 3416861
1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163094341
CID 174991169
CID 174991169
N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72908397
N-(1-amino-4-methylpentan-2-yl)pyrazine-2-carboxamide
CID 63888138
methyl 4-(pyrazine-2-carbonylamino)piperidine-1-carboxylate
CID 110821817
3-(pyrazine-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032324
2-oxo-5-(pyrazine-2-carbonylamino)hexanediamide
CID 175901788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid (CID 7134339) is 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid is CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)COCC(=O)O)C(N)=O.
What is the InChIKey of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is DJOVYMSAYGSRBA-LZWOXQAQSA-N. The full InChI is InChI=1S/C21H30N6O7/c1-12(2)7-14(19(22)31)26-21(33)16-8-13(25-20(32)15-9-23-4-5-24-15)3-6-27(16)17(28)10-34-11-18(29)30/h4-5,9,12-14,16H,3,6-8,10-11H2,1-2H3,(H2,22,31)(H,25,32)(H,26,33)(H,29,30)/t13-,14+,16-/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 478.51 g/mol, XLogP of -1.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 7134339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).