2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

C16H25N7O7 — CID 18233549

IUPAC2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H25N7O7/c1-7(17)13(26)21-10(3-12(18)25)15(28)22-9(2-8-4-19-6-20-8)14(27)23-11(5-24)16(29)30/h4,6-7,9-11,24H,2-3,5,17H2,1H3,(H2,18,25)(H,19,20)(H,21,26)(H,22,28)(H,23,27)(H,29,30)
InChIKeyMAAGPVVIKNCKAA-UHFFFAOYSA-N
MW427.42 g/mol
LogP-4.29
Rot. Bonds12

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18233549) has the molecular formula C16H25N7O7 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18233549
Molecular FormulaC16H25N7O7
Molecular Weight427.42 g/mol
Exact Mass427.18
IUPAC Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H25N7O7/c1-7(17)13(26)21-10(3-12(18)25)15(28)22-9(2-8-4-19-6-20-8)14(27)23-11(5-24)16(29)30/h4,6-7,9-11,24H,2-3,5,17H2,1H3,(H2,18,25)(H,19,20)(H,21,26)(H,22,28)(H,23,27)(H,29,30)
InChIKeyMAAGPVVIKNCKAA-UHFFFAOYSA-N
XLogP-4.29
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 5-4.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18748347
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18238693
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 134827357
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18235816
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147617
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18237500
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235951
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18239887
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18499061
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18224219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (CID 18233549) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is MAAGPVVIKNCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O7/c1-7(17)13(26)21-10(3-12(18)25)15(28)22-9(2-8-4-19-6-20-8)14(27)23-11(5-24)16(29)30/h4,6-7,9-11,24H,2-3,5,17H2,1H3,(H2,18,25)(H,19,20)(H,21,26)(H,22,28)(H,23,27)(H,29,30).
What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 427.42 g/mol, XLogP of -4.29, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18233549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).