3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C21H35N7O6 — CID 59079545

About 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59079545) has the molecular formula C21H35N7O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 59079545
• Molecular Formula: C21H35N7O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.26
• IUPAC Name: 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(=O)O
• InChI: InChI=1S/C21H35N7O6/c1-3-17(29)15(6-4-5-7-22)27-21(34)16(8-13-10-24-11-25-13)28-19(32)12(2)26-20(33)14(23)9-18(30)31/h10-12,14-16H,3-9,22-23H2,1-2H3,(H,24,25)(H,26,33)(H,27,34)(H,28,32)(H,30,31)
• InChIKey: COAIPOVDCQVFKM-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 59079545) is 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is COAIPOVDCQVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O6/c1-3-17(29)15(6-4-5-7-22)27-21(34)16(8-13-10-24-11-25-13)28-19(32)12(2)26-20(33)14(23)9-18(30)31/h10-12,14-16H,3-9,22-23H2,1-2H3,(H,24,25)(H,26,33)(H,27,34)(H,28,32)(H,30,31).

What are the key properties of 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 481.55 g/mol, XLogP of -1.66, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59079545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).