[5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium

C34H54N5O8+ — CID 59010991

About [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium

[5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium (PubChem CID 59010991) has the molecular formula C34H54N5O8+ and a molecular weight of 660.83 g/mol. Its IUPAC name is [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium.

Molecular Properties

• Compound Name: [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium
• PubChem CID: 59010991
• Molecular Formula: C34H54N5O8+
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.40
• IUPAC Name: [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium
• SMILES: CCCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)CCC(=O)CC(CCCC[NH3+])C(N)=O
• InChI: InChI=1S/C34H53N5O8/c1-4-5-14-28(37-22-40)32(44)38-29(18-23(2)3)33(45)39-30(19-24-11-7-6-8-12-24)34(46)47-21-27(42)16-15-26(41)20-25(31(36)43)13-9-10-17-35/h6-8,11-12,22-23,25,28-30H,4-5,9-10,13-21,35H2,1-3H3,(H2,36,43)(H,37,40)(H,38,44)(H,39,45)/p+1/t25?,28-,29-,30-/m0/s1
• InChIKey: SBVUBKNVQQHLEB-ASHGWBGTSA-O
• XLogP: 0.92
• TPSA: 218.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium?

The IUPAC name of [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium (CID 59010991) is [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium.

What is the SMILES notation for [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium?

The canonical SMILES for [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium is CCCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)CCC(=O)CC(CCCC[NH3+])C(N)=O.

What is the InChIKey of [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium?

The InChIKey is SBVUBKNVQQHLEB-ASHGWBGTSA-O. The full InChI is InChI=1S/C34H53N5O8/c1-4-5-14-28(37-22-40)32(44)38-29(18-23(2)3)33(45)39-30(19-24-11-7-6-8-12-24)34(46)47-21-27(42)16-15-26(41)20-25(31(36)43)13-9-10-17-35/h6-8,11-12,22-23,25,28-30H,4-5,9-10,13-21,35H2,1-3H3,(H2,36,43)(H,37,40)(H,38,44)(H,39,45)/p+1/t25?,28-,29-,30-/m0/s1.

What are the key properties of [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium?

[5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium has a molecular weight of 660.83 g/mol, XLogP of 0.92, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-carbamoyl-11-[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]oxy-7,10-dioxoundecyl]azanium is sourced from PubChem (CID 59010991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).