N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide

C35H44N4O6 — CID 110158155

About N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (PubChem CID 110158155) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide
• PubChem CID: 110158155
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
• InChI: InChI=1S/C35H44N4O6/c1-24(40)36-31(22-26-10-12-28(41)13-11-26)33(43)39-18-14-29-27(23-39)9-5-6-15-35(16-19-45-20-17-35)34(44)38-30(32(42)37-29)21-25-7-3-2-4-8-25/h2-8,10-13,27,29-31,41H,9,14-23H2,1H3,(H,36,40)(H,37,42)(H,38,44)/b6-5+/t27-,29-,30+,31-/m0/s1
• InChIKey: CZFBEHDBYDBIEQ-VCSPCJTGSA-N
• XLogP: 2.65
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (CID 110158155) is N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=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 N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide?

The InChIKey is CZFBEHDBYDBIEQ-VCSPCJTGSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-24(40)36-31(22-26-10-12-28(41)13-11-26)33(43)39-18-14-29-27(23-39)9-5-6-15-35(16-19-45-20-17-35)34(44)38-30(32(42)37-29)21-25-7-3-2-4-8-25/h2-8,10-13,27,29-31,41H,9,14-23H2,1H3,(H,36,40)(H,37,42)(H,38,44)/b6-5+/t27-,29-,30+,31-/m0/s1.

What are the key properties of N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide?

N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide has a molecular weight of 616.76 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 110158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).