2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

C36H44N12O6 — CID 10818795

About 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (PubChem CID 10818795) has the molecular formula C36H44N12O6 and a molecular weight of 740.83 g/mol. Its IUPAC name is 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• PubChem CID: 10818795
• Molecular Formula: C36H44N12O6
• Molecular Weight: 740.83 g/mol
• Exact Mass: 740.35
• IUPAC Name: 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C36H44N12O6/c37-36(38)40-12-6-11-26-33(52)48-28(14-22-16-41-25-10-5-4-9-24(22)25)32(51)43-18-30(49)42-19-31(50)45-29(15-23-17-39-20-44-23)35(54)47-27(34(53)46-26)13-21-7-2-1-3-8-21/h1-5,7-10,16-17,20,26-29,41H,6,11-15,18-19H2,(H,39,44)(H,42,49)(H,43,51)(H,45,50)(H,46,53)(H,47,54)(H,48,52)(H4,37,38,40)/t26-,27+,28-,29-/m0/s1
• InChIKey: BSZVFFGMTYXESK-CRNKYVSFSA-N
• XLogP: -1.84
• TPSA: 283.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.83
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (CID 10818795) is 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The InChIKey is BSZVFFGMTYXESK-CRNKYVSFSA-N. The full InChI is InChI=1S/C36H44N12O6/c37-36(38)40-12-6-11-26-33(52)48-28(14-22-16-41-25-10-5-4-9-24(22)25)32(51)43-18-30(49)42-19-31(50)45-29(15-23-17-39-20-44-23)35(54)47-27(34(53)46-26)13-21-7-2-1-3-8-21/h1-5,7-10,16-17,20,26-29,41H,6,11-15,18-19H2,(H,39,44)(H,42,49)(H,43,51)(H,45,50)(H,46,53)(H,47,54)(H,48,52)(H4,37,38,40)/t26-,27+,28-,29-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine has a molecular weight of 740.83 g/mol, XLogP of -1.84, 10 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is sourced from PubChem (CID 10818795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).