4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H32N6O8 — CID 90967991

About 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 90967991) has the molecular formula C21H32N6O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 90967991
• Molecular Formula: C21H32N6O8
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.23
• IUPAC Name: 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C=O)CC(=O)O
• InChI: InChI=1S/C21H32N6O8/c1-11(2)5-14(22)19(33)26-15(3-4-17(29)30)20(34)27-16(6-12-8-23-10-24-12)21(35)25-13(9-28)7-18(31)32/h8-11,13-16H,3-7,22H2,1-2H3,(H,23,24)(H,25,35)(H,26,33)(H,27,34)(H,29,30)(H,31,32)/t13?,14?,15?,16-/m0/s1
• InChIKey: HCBABQXUYNEZEF-AUSYRVNMSA-N
• XLogP: -1.68
• TPSA: 233.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 90967991) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C=O)CC(=O)O.

What is the InChIKey of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HCBABQXUYNEZEF-AUSYRVNMSA-N. The full InChI is InChI=1S/C21H32N6O8/c1-11(2)5-14(22)19(33)26-15(3-4-17(29)30)20(34)27-16(6-12-8-23-10-24-12)21(35)25-13(9-28)7-18(31)32/h8-11,13-16H,3-7,22H2,1-2H3,(H,23,24)(H,25,35)(H,26,33)(H,27,34)(H,29,30)(H,31,32)/t13?,14?,15?,16-/m0/s1.

What are the key properties of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 496.52 g/mol, XLogP of -1.68, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[(2S)-1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90967991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).