4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid

C21H27N4O8P — CID 10391018

IUPAC4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
SMILESCc1cnc(C(=O)NC(Cc2ccc(OP(=O)(O)O)cc2)C(=O)NC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C21H27N4O8P/c1-12(2)8-17(21(28)29)25-19(26)16(24-20(27)18-11-22-13(3)10-23-18)9-14-4-6-15(7-5-14)33-34(30,31)32/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)(H2,30,31,32)
InChIKeyNAPZXRYYCPYRCG-UHFFFAOYSA-N
MW494.44 g/mol
LogP1.21
Rot. Bonds11

About 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid

4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid (PubChem CID 10391018) has the molecular formula C21H27N4O8P and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
PubChem CID10391018
Molecular FormulaC21H27N4O8P
Molecular Weight494.44 g/mol
Exact Mass494.16
IUPAC Name4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
SMILESCc1cnc(C(=O)NC(Cc2ccc(OP(=O)(O)O)cc2)C(=O)NC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C21H27N4O8P/c1-12(2)8-17(21(28)29)25-19(26)16(24-20(27)18-11-22-13(3)10-23-18)9-14-4-6-15(7-5-14)33-34(30,31)32/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)(H2,30,31,32)
InChIKeyNAPZXRYYCPYRCG-UHFFFAOYSA-N
XLogP1.21
TPSA188.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
CID 59980095
[4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 24768183
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175847118
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
N-[1,2-bis(4-methoxyphenyl)ethyl]-5-methylpyrazine-2-carboxamide
CID 46820307
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 126558116
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid (CID 10391018) is 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid is Cc1cnc(C(=O)NC(Cc2ccc(OP(=O)(O)O)cc2)C(=O)NC(CC(C)C)C(=O)O)cn1.
What is the InChIKey of 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?
The InChIKey is NAPZXRYYCPYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O8P/c1-12(2)8-17(21(28)29)25-19(26)16(24-20(27)18-11-22-13(3)10-23-18)9-14-4-6-15(7-5-14)33-34(30,31)32/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)(H2,30,31,32).
What are the key properties of 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?
4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid has a molecular weight of 494.44 g/mol, XLogP of 1.21, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 10391018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).