[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

C20H28N5O6P — CID 59980095

IUPAC[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(C)CC(C)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cnc(N)cn1
InChIInChI=1S/C20H28N5O6P/c1-12(2)8-13(3)24-19(26)16(25-20(27)17-10-23-18(21)11-22-17)9-14-4-6-15(7-5-14)31-32(28,29)30/h4-7,10-13,16H,8-9H2,1-3H3,(H2,21,23)(H,24,26)(H,25,27)(H2,28,29,30)
InChIKeyXCONKLZUXFMUHD-UHFFFAOYSA-N
MW465.45 g/mol
LogP1.42
Rot. Bonds10

About [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 59980095) has the molecular formula C20H28N5O6P and a molecular weight of 465.45 g/mol. Its IUPAC name is [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID59980095
Molecular FormulaC20H28N5O6P
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC Name[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(C)CC(C)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cnc(N)cn1
InChIInChI=1S/C20H28N5O6P/c1-12(2)8-13(3)24-19(26)16(25-20(27)17-10-23-18(21)11-22-17)9-14-4-6-15(7-5-14)31-32(28,29)30/h4-7,10-13,16H,8-9H2,1-3H3,(H2,21,23)(H,24,26)(H,25,27)(H2,28,29,30)
InChIKeyXCONKLZUXFMUHD-UHFFFAOYSA-N
XLogP1.42
TPSA176.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10391018
[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
[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
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
5-amino-N-(4-methylpentan-2-yl)pyridine-2-carboxamide
CID 81315869
(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
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 42628618
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166633949
[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 102030186
(4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 156612929

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (CID 59980095) is [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is CC(C)CC(C)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cnc(N)cn1.
What is the InChIKey of [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is XCONKLZUXFMUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O6P/c1-12(2)8-13(3)24-19(26)16(25-20(27)17-10-23-18(21)11-22-17)9-14-4-6-15(7-5-14)31-32(28,29)30/h4-7,10-13,16H,8-9H2,1-3H3,(H2,21,23)(H,24,26)(H,25,27)(H2,28,29,30).
What are the key properties of [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 465.45 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-aminopyrazine-2-carbonyl)amino]-3-(4-methylpentan-2-ylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59980095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).