(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid

C22H29N5O4 — CID 174689570

IUPAC(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)C[C@@H](CNC(=O)c1cnc(N2CCCC2)c(OCc2ccccn2)n1)C(=O)O
InChIInChI=1S/C22H29N5O4/c1-15(2)11-16(22(29)30)12-25-20(28)18-13-24-19(27-9-5-6-10-27)21(26-18)31-14-17-7-3-4-8-23-17/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyZMHAHELSMLTVDS-INIZCTEOSA-N
MW427.51 g/mol
LogP2.53
Rot. Bonds10

About (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid

(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid (PubChem CID 174689570) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid
PubChem CID174689570
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)C[C@@H](CNC(=O)c1cnc(N2CCCC2)c(OCc2ccccn2)n1)C(=O)O
InChIInChI=1S/C22H29N5O4/c1-15(2)11-16(22(29)30)12-25-20(28)18-13-24-19(27-9-5-6-10-27)21(26-18)31-14-17-7-3-4-8-23-17/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyZMHAHELSMLTVDS-INIZCTEOSA-N
XLogP2.53
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenylmethoxy-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 24831256
(2S)-2-[[(5-chloropyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 124517125
2-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 122108015
2-[[(5-carbamoylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253750
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253058
4-methyl-2-[[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]methyl]pentanoic acid
CID 119253199
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 120528498
4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528438
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
4-methyl-2-[[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]methyl]pentanoic acid
CID 120528638
N-(2-amino-4-methylpentyl)pyridine-2-carboxamide
CID 107158631

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid (CID 174689570) is (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid is CC(C)C[C@@H](CNC(=O)c1cnc(N2CCCC2)c(OCc2ccccn2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is ZMHAHELSMLTVDS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15(2)11-16(22(29)30)12-25-20(28)18-13-24-19(27-9-5-6-10-27)21(26-18)31-14-17-7-3-4-8-23-17/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,25,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid?
(2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 427.51 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[[6-(pyridin-2-ylmethoxy)-5-pyrrolidin-1-ylpyrazine-2-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 174689570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).