2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid

C20H32N6O12Se2 — CID 21125980

About 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid

2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 21125980) has the molecular formula C20H32N6O12Se2 and a molecular weight of 706.43 g/mol. Its IUPAC name is 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid
• PubChem CID: 21125980
• Molecular Formula: C20H32N6O12Se2
• Molecular Weight: 706.43 g/mol
• Exact Mass: 708.04
• IUPAC Name: 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NCC([Se][Se]C(CNC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H32N6O12Se2/c21-9(19(35)36)1-3-13(27)23-5-11(17(33)25-7-15(29)30)39-40-12(18(34)26-8-16(31)32)6-24-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,27)(H,24,28)(H,25,33)(H,26,34)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
• InChIKey: ZPIWEWJETIKAEV-UHFFFAOYSA-N
• XLogP: -5.09
• TPSA: 317.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.43
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid (CID 21125980) is 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid is NC(CCC(=O)NCC([Se][Se]C(CNC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid?

The InChIKey is ZPIWEWJETIKAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O12Se2/c21-9(19(35)36)1-3-13(27)23-5-11(17(33)25-7-15(29)30)39-40-12(18(34)26-8-16(31)32)6-24-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,27)(H,24,28)(H,25,33)(H,26,34)(H,29,30)(H,31,32)(H,35,36)(H,37,38).

What are the key properties of 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid?

2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 706.43 g/mol, XLogP of -5.09, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[2-[[3-[(4-amino-4-carboxybutanoyl)amino]-1-(carboxymethylamino)-1-oxopropan-2-yl]diselanyl]-3-(carboxymethylamino)-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21125980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).