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

C17H27N7O6 — CID 18492636

IUPAC5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H27N7O6/c1-8(23-16(28)11(18)5-10-6-20-7-21-10)14(26)22-9(2)15(27)24-12(17(29)30)3-4-13(19)25/h6-9,11-12H,3-5,18H2,1-2H3,(H2,19,25)(H,20,21)(H,22,26)(H,23,28)(H,24,27)(H,29,30)
InChIKeyOICSZQNNYFITNH-UHFFFAOYSA-N
MW425.45 g/mol
LogP-2.88
Rot. Bonds12

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

5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid (PubChem CID 18492636) has the molecular formula C17H27N7O6 and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid
PubChem CID18492636
Molecular FormulaC17H27N7O6
Molecular Weight425.45 g/mol
Exact Mass425.20
IUPAC Name5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H27N7O6/c1-8(23-16(28)11(18)5-10-6-20-7-21-10)14(26)22-9(2)15(27)24-12(17(29)30)3-4-13(19)25/h6-9,11-12H,3-5,18H2,1-2H3,(H2,19,25)(H,20,21)(H,22,26)(H,23,28)(H,24,27)(H,29,30)
InChIKeyOICSZQNNYFITNH-UHFFFAOYSA-N
XLogP-2.88
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 5-2.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18492716
5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18493016
5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18496629
2-[[5-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18495146
(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
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18496829
2-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18495027
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145455782
5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18221280
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652208
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18498611
2-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18495035

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid (CID 18492636) is 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid?
The InChIKey is OICSZQNNYFITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O6/c1-8(23-16(28)11(18)5-10-6-20-7-21-10)14(26)22-9(2)15(27)24-12(17(29)30)3-4-13(19)25/h6-9,11-12H,3-5,18H2,1-2H3,(H2,19,25)(H,20,21)(H,22,26)(H,23,28)(H,24,27)(H,29,30).
What are the key properties of 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid?
5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 425.45 g/mol, XLogP of -2.88, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 18492636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).