[(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium

C27H40N3O6+ — CID 58560159

About [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium

[(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium (PubChem CID 58560159) has the molecular formula C27H40N3O6+ and a molecular weight of 502.63 g/mol. Its IUPAC name is [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium.

Molecular Properties

• Compound Name: [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium
• PubChem CID: 58560159
• Molecular Formula: C27H40N3O6+
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.29
• IUPAC Name: [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)C[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC=C)COC=O)cc1
• InChI: InChI=1S/C27H39N3O6/c1-4-8-23(18-35-19-31)30-27(34)22(9-6-7-14-28)17-26(33)25(29-20(3)32)16-21-10-12-24(13-11-21)36-15-5-2/h4-5,10-13,19,22-23,25H,1-2,6-9,14-18,28H2,3H3,(H,29,32)(H,30,34)/p+1/t22-,23+,25+/m1/s1
• InChIKey: LHIIYFRXGFOATA-CUYJMHBOSA-O
• XLogP: 1.52
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium?

The IUPAC name of [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium (CID 58560159) is [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium.

What is the SMILES notation for [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium?

The canonical SMILES for [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)C[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC=C)COC=O)cc1.

What is the InChIKey of [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium?

The InChIKey is LHIIYFRXGFOATA-CUYJMHBOSA-O. The full InChI is InChI=1S/C27H39N3O6/c1-4-8-23(18-35-19-31)30-27(34)22(9-6-7-14-28)17-26(33)25(29-20(3)32)16-21-10-12-24(13-11-21)36-15-5-2/h4-5,10-13,19,22-23,25H,1-2,6-9,14-18,28H2,3H3,(H,29,32)(H,30,34)/p+1/t22-,23+,25+/m1/s1.

What are the key properties of [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium?

[(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium has a molecular weight of 502.63 g/mol, XLogP of 1.52, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium is sourced from PubChem (CID 58560159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).