5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C20H34N8O6 — CID 18302491

IUPAC5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H34N8O6/c1-11(26-18(31)13(22)4-2-3-7-21)17(30)28-15(8-12-9-24-10-25-12)19(32)27-14(20(33)34)5-6-16(23)29/h9-11,13-15H,2-8,21-22H2,1H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyZQZNDUBFGJQCEP-UHFFFAOYSA-N
MW482.54 g/mol
LogP-2.77
Rot. Bonds16

About 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18302491) has the molecular formula C20H34N8O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID18302491
Molecular FormulaC20H34N8O6
Molecular Weight482.54 g/mol
Exact Mass482.26
IUPAC Name5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H34N8O6/c1-11(26-18(31)13(22)4-2-3-7-21)17(30)28-15(8-12-9-24-10-25-12)19(32)27-14(20(33)34)5-6-16(23)29/h9-11,13-15H,2-8,21-22H2,1H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyZQZNDUBFGJQCEP-UHFFFAOYSA-N
XLogP-2.77
TPSA248.41 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 5-2.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18302491) is 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZQZNDUBFGJQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O6/c1-11(26-18(31)13(22)4-2-3-7-21)17(30)28-15(8-12-9-24-10-25-12)19(32)27-14(20(33)34)5-6-16(23)29/h9-11,13-15H,2-8,21-22H2,1H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,32)(H,28,30)(H,33,34).
What are the key properties of 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 482.54 g/mol, XLogP of -2.77, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18302491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).