2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid

C17H24N8O5 — CID 18495832

IUPAC2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C17H24N8O5/c1-9(15(28)21-6-14(26)27)24-17(30)13(3-11-5-20-8-23-11)25-16(29)12(18)2-10-4-19-7-22-10/h4-5,7-9,12-13H,2-3,6,18H2,1H3,(H,19,22)(H,20,23)(H,21,28)(H,24,30)(H,25,29)(H,26,27)
InChIKeyDAAQMSPRLGZVOQ-UHFFFAOYSA-N
MW420.43 g/mol
LogP-2.56
Rot. Bonds11

About 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid (PubChem CID 18495832) has the molecular formula C17H24N8O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
PubChem CID18495832
Molecular FormulaC17H24N8O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C17H24N8O5/c1-9(15(28)21-6-14(26)27)24-17(30)13(3-11-5-20-8-23-11)25-16(29)12(18)2-10-4-19-7-22-10/h4-5,7-9,12-13H,2-3,6,18H2,1H3,(H,19,22)(H,20,23)(H,21,28)(H,24,30)(H,25,29)(H,26,27)
InChIKeyDAAQMSPRLGZVOQ-UHFFFAOYSA-N
XLogP-2.56
TPSA207.98 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 5-2.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246674
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493996
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22652244
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18495828
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 15819988
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492997
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18495844
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18498766
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18221281
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494216
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18492693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid (CID 18495832) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid?
The InChIKey is DAAQMSPRLGZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O5/c1-9(15(28)21-6-14(26)27)24-17(30)13(3-11-5-20-8-23-11)25-16(29)12(18)2-10-4-19-7-22-10/h4-5,7-9,12-13H,2-3,6,18H2,1H3,(H,19,22)(H,20,23)(H,21,28)(H,24,30)(H,25,29)(H,26,27).
What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid?
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid has a molecular weight of 420.43 g/mol, XLogP of -2.56, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 18495832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).