2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

C24H36N8O5 — CID 102015235

About 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 102015235) has the molecular formula C24H36N8O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 102015235
• Molecular Formula: C24H36N8O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
• InChI: InChI=1S/C24H36N8O5/c1-14(2)20-23(37)29-13-18(33)30-16(9-6-10-27-24(25)26)21(35)28-12-19(34)31-17(22(36)32-20)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13H2,1-2H3,(H,28,35)(H,29,37)(H,30,33)(H,31,34)(H,32,36)(H4,25,26,27)/t16-,17+,20-/m0/s1
• InChIKey: QNSQOCIHRZDNSS-QKLQHJQFSA-N
• XLogP: -2.36
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 102015235) is 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O.

What is the InChIKey of 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The InChIKey is QNSQOCIHRZDNSS-QKLQHJQFSA-N. The full InChI is InChI=1S/C24H36N8O5/c1-14(2)20-23(37)29-13-18(33)30-16(9-6-10-27-24(25)26)21(35)28-12-19(34)31-17(22(36)32-20)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13H2,1-2H3,(H,28,35)(H,29,37)(H,30,33)(H,31,34)(H,32,36)(H4,25,26,27)/t16-,17+,20-/m0/s1.

What are the key properties of 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 516.60 g/mol, XLogP of -2.36, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 102015235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).