2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C17H27N7O7 — CID 18480113

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CNC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-13(27)6-21-16(29)11(4-9-5-20-7-22-9)23-15(28)10(18)2-3-12(19)26/h5,7-8,10-11,14,25H,2-4,6,18H2,1H3,(H2,19,26)(H,20,22)(H,21,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyULVMFKICAPGRLP-UHFFFAOYSA-N
MW441.45 g/mol
LogP-3.90
Rot. Bonds13

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18480113) has the molecular formula C17H27N7O7 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID18480113
Molecular FormulaC17H27N7O7
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CNC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-13(27)6-21-16(29)11(4-9-5-20-7-22-9)23-15(28)10(18)2-3-12(19)26/h5,7-8,10-11,14,25H,2-4,6,18H2,1H3,(H2,19,26)(H,20,22)(H,21,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyULVMFKICAPGRLP-UHFFFAOYSA-N
XLogP-3.90
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 5-3.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18483330
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480103
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18480273
5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18480073
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235912
(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10045548
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18480233
4-(carboxymethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18480024
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265744
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18220658
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 10169481
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18483324

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 18480113) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CNC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ULVMFKICAPGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-13(27)6-21-16(29)11(4-9-5-20-7-22-9)23-15(28)10(18)2-3-12(19)26/h5,7-8,10-11,14,25H,2-4,6,18H2,1H3,(H2,19,26)(H,20,22)(H,21,29)(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 441.45 g/mol, XLogP of -3.90, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18480113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).