(1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C31H42N4O5 — CID 110063558

About (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 110063558) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 110063558
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3
• InChI: InChI=1S/C31H42N4O5/c1-22(36)35-16-7-11-27(35)29(38)34-17-12-25-24(21-34)10-5-6-13-31(14-18-40-19-15-31)30(39)33-26(28(37)32-25)20-23-8-3-2-4-9-23/h2-6,8-9,24-27H,7,10-21H2,1H3,(H,32,37)(H,33,39)/b6-5+/t24-,25+,26+,27-/m1/s1
• InChIKey: VVNUMTFUGBPYSV-PXRNMKTRSA-N
• XLogP: 2.20
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The IUPAC name of (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 110063558) is (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

What is the SMILES notation for (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The canonical SMILES for (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3.

What is the InChIKey of (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is VVNUMTFUGBPYSV-PXRNMKTRSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-22(36)35-16-7-11-27(35)29(38)34-17-12-25-24(21-34)10-5-6-13-31(14-18-40-19-15-31)30(39)33-26(28(37)32-25)20-23-8-3-2-4-9-23/h2-6,8-9,24-27H,7,10-21H2,1H3,(H,32,37)(H,33,39)/b6-5+/t24-,25+,26+,27-/m1/s1.

What are the key properties of (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

(1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 550.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 110063558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).