N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide

C40H65N9O11 — CID 160910405

About N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide

N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide (PubChem CID 160910405) has the molecular formula C40H65N9O11 and a molecular weight of 848.01 g/mol. Its IUPAC name is N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide
• PubChem CID: 160910405
• Molecular Formula: C40H65N9O11
• Molecular Weight: 848.01 g/mol
• Exact Mass: 847.48
• IUPAC Name: N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide
• SMILES: CCCOCCOCC(=O)NCCOCCOCC(=O)CCCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C40H65N9O11/c1-3-18-57-20-23-60-27-35(52)43-17-19-58-21-22-59-26-30(50)13-8-5-9-14-32-38(55)47-31(15-10-16-44-40(41)42)37(54)45-25-34(51)46-28(2)36(53)49-33(39(56)48-32)24-29-11-6-4-7-12-29/h4,6-7,11-12,28,31-33H,3,5,8-10,13-27H2,1-2H3,(H,43,52)(H,45,54)(H,46,51)(H,47,55)(H,48,56)(H,49,53)(H4,41,42,44)/t28-,31+,32?,33+/m1/s1
• InChIKey: CLRJCVWNAZTRAS-OIELPXIHSA-N
• XLogP: -1.52
• TPSA: 292.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide?

The IUPAC name of N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide (CID 160910405) is N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide.

What is the SMILES notation for N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide?

The canonical SMILES for N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide is CCCOCCOCC(=O)NCCOCCOCC(=O)CCCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide?

The InChIKey is CLRJCVWNAZTRAS-OIELPXIHSA-N. The full InChI is InChI=1S/C40H65N9O11/c1-3-18-57-20-23-60-27-35(52)43-17-19-58-21-22-59-26-30(50)13-8-5-9-14-32-38(55)47-31(15-10-16-44-40(41)42)37(54)45-25-34(51)46-28(2)36(53)49-33(39(56)48-32)24-29-11-6-4-7-12-29/h4,6-7,11-12,28,31-33H,3,5,8-10,13-27H2,1-2H3,(H,43,52)(H,45,54)(H,46,51)(H,47,55)(H,48,56)(H,49,53)(H4,41,42,44)/t28-,31+,32?,33+/m1/s1.

What are the key properties of N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide?

N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide has a molecular weight of 848.01 g/mol, XLogP of -1.52, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide is sourced from PubChem (CID 160910405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).