[(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium

C34H56N5O6+ — CID 158037610

About [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium

[(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium (PubChem CID 158037610) has the molecular formula C34H56N5O6+ and a molecular weight of 630.85 g/mol. Its IUPAC name is [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium
• PubChem CID: 158037610
• Molecular Formula: C34H56N5O6+
• Molecular Weight: 630.85 g/mol
• Exact Mass: 630.42
• IUPAC Name: [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O
• InChI: InChI=1S/C34H55N5O6/c1-23(2)18-26(32(35)43)21-30(41)28(19-24-12-7-6-8-13-24)37-33(44)25(14-9-10-17-39(3,4)5)20-31(42)29(22-40)38-34(45)27-15-11-16-36-27/h6-8,12-13,23,25-29,36,40H,9-11,14-22H2,1-5H3,(H3-,35,37,38,43,44,45)/p+1/t25-,26-,27+,28+,29+/m1/s1
• InChIKey: FHYKGULTOALJFD-PNHLWVRCSA-O
• XLogP: 1.50
• TPSA: 167.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.85
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium?

The IUPAC name of [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium (CID 158037610) is [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium.

What is the SMILES notation for [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium?

The canonical SMILES for [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium is CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O.

What is the InChIKey of [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium?

The InChIKey is FHYKGULTOALJFD-PNHLWVRCSA-O. The full InChI is InChI=1S/C34H55N5O6/c1-23(2)18-26(32(35)43)21-30(41)28(19-24-12-7-6-8-13-24)37-33(44)25(14-9-10-17-39(3,4)5)20-31(42)29(22-40)38-34(45)27-15-11-16-36-27/h6-8,12-13,23,25-29,36,40H,9-11,14-22H2,1-5H3,(H3-,35,37,38,43,44,45)/p+1/t25-,26-,27+,28+,29+/m1/s1.

What are the key properties of [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium?

[(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium has a molecular weight of 630.85 g/mol, XLogP of 1.50, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S)-5-[[(2S,5R)-5-carbamoyl-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-9-hydroxy-7-oxo-8-[[(2S)-pyrrolidine-2-carbonyl]amino]nonyl]-trimethylazanium is sourced from PubChem (CID 158037610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).