2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C19H28N6O10 — CID 18494931

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H28N6O10/c20-10(5-9-6-21-8-22-9)16(31)23-11(1-3-14(27)28)17(32)25-13(7-26)18(33)24-12(19(34)35)2-4-15(29)30/h6,8,10-13,26H,1-5,7,20H2,(H,21,22)(H,23,31)(H,24,33)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyQARFWQDQIPCBGC-UHFFFAOYSA-N
MW500.47 g/mol
LogP-3.46
Rot. Bonds16

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18494931) has the molecular formula C19H28N6O10 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18494931
Molecular FormulaC19H28N6O10
Molecular Weight500.47 g/mol
Exact Mass500.19
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H28N6O10/c20-10(5-9-6-21-8-22-9)16(31)23-11(1-3-14(27)28)17(32)25-13(7-26)18(33)24-12(19(34)35)2-4-15(29)30/h6,8,10-13,26H,1-5,7,20H2,(H,21,22)(H,23,31)(H,24,33)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyQARFWQDQIPCBGC-UHFFFAOYSA-N
XLogP-3.46
TPSA274.13 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 5-3.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18498721
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18498691
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494801
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18498611
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 145455832
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 145455802
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 145455815
2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18493564
2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18495071
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18221326
6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18494857
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18494931) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is QARFWQDQIPCBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O10/c20-10(5-9-6-21-8-22-9)16(31)23-11(1-3-14(27)28)17(32)25-13(7-26)18(33)24-12(19(34)35)2-4-15(29)30/h6,8,10-13,26H,1-5,7,20H2,(H,21,22)(H,23,31)(H,24,33)(H,25,32)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 500.47 g/mol, XLogP of -3.46, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18494931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).