N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide

C39H51N7O8 — CID 161318164

About N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide

N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide (PubChem CID 161318164) has the molecular formula C39H51N7O8 and a molecular weight of 745.88 g/mol. Its IUPAC name is N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide
• PubChem CID: 161318164
• Molecular Formula: C39H51N7O8
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.38
• IUPAC Name: N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide
• SMILES: CC(=O)CC1NC(=O)CNC(=O)[C@H](CCC/N=C(\C)N)CC(=O)[C@H](CCCCN2C(=O)C3[C@@H](C2=O)C2C=C[C@H]3C2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C39H51N7O8/c1-22(47)17-29-36(51)45-30(18-24-9-4-3-5-10-24)37(52)44-28(12-6-7-16-46-38(53)33-25-13-14-26(19-25)34(33)39(46)54)31(48)20-27(11-8-15-41-23(2)40)35(50)42-21-32(49)43-29/h3-5,9-10,13-14,25-30,33-34H,6-8,11-12,15-21H2,1-2H3,(H2,40,41)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t25-,26?,27+,28-,29?,30+,33?,34-/m0/s1
• InChIKey: QFYXSDUWJYKDLS-BXVNEMJJSA-N
• XLogP: 0.50
• TPSA: 226.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide?

The IUPAC name of N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide (CID 161318164) is N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide.

What is the SMILES notation for N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide?

The canonical SMILES for N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide is CC(=O)CC1NC(=O)CNC(=O)[C@H](CCC/N=C(\C)N)CC(=O)[C@H](CCCCN2C(=O)C3[C@@H](C2=O)C2C=C[C@H]3C2)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide?

The InChIKey is QFYXSDUWJYKDLS-BXVNEMJJSA-N. The full InChI is InChI=1S/C39H51N7O8/c1-22(47)17-29-36(51)45-30(18-24-9-4-3-5-10-24)37(52)44-28(12-6-7-16-46-38(53)33-25-13-14-26(19-25)34(33)39(46)54)31(48)20-27(11-8-15-41-23(2)40)35(50)42-21-32(49)43-29/h3-5,9-10,13-14,25-30,33-34H,6-8,11-12,15-21H2,1-2H3,(H2,40,41)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t25-,26?,27+,28-,29?,30+,33?,34-/m0/s1.

What are the key properties of N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide?

N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide has a molecular weight of 745.88 g/mol, XLogP of 0.50, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(3R,12R,15S)-3-benzyl-15-[4-[(1R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-2,5,8,11,14-pentaoxo-6-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]ethanimidamide is sourced from PubChem (CID 161318164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).