2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine

C46H63N13O6 — CID 89225118

About 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine

2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine (PubChem CID 89225118) has the molecular formula C46H63N13O6 and a molecular weight of 894.09 g/mol. Its IUPAC name is 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine
• PubChem CID: 89225118
• Molecular Formula: C46H63N13O6
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.50
• IUPAC Name: 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine
• SMILES: C=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC(C(CC)CC)NC(=O)CCN1
• InChI: InChI=1S/C46H63N13O6/c1-4-30(5-2)36-23-41(61)56-39(22-32-26-49-27-54-32)45(65)58-37(20-29-12-7-6-8-13-29)44(64)57-35(16-11-18-51-46(47)48)43(63)59-38(21-31-25-52-34-15-10-9-14-33(31)34)42(62)53-24-28(3)50-19-17-40(60)55-36/h6-10,12-15,25-27,30,35-39,50,52H,3-5,11,16-24H2,1-2H3,(H,49,54)(H,53,62)(H,55,60)(H,56,61)(H,57,64)(H,58,65)(H,59,63)(H4,47,48,51)/t35-,36?,37?,38-,39-/m0/s1
• InChIKey: PQTLJCMBVUPFCO-DKRJLOSFSA-N
• XLogP: 0.85
• TPSA: 295.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	11
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine (CID 89225118) is 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine is C=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC(C(CC)CC)NC(=O)CCN1.

What is the InChIKey of 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine?

The InChIKey is PQTLJCMBVUPFCO-DKRJLOSFSA-N. The full InChI is InChI=1S/C46H63N13O6/c1-4-30(5-2)36-23-41(61)56-39(22-32-26-49-27-54-32)45(65)58-37(20-29-12-7-6-8-13-29)44(64)57-35(16-11-18-51-46(47)48)43(63)59-38(21-31-25-52-34-15-10-9-14-33(31)34)42(62)53-24-28(3)50-19-17-40(60)55-36/h6-10,12-15,25-27,30,35-39,50,52H,3-5,11,16-24H2,1-2H3,(H,49,54)(H,53,62)(H,55,60)(H,56,61)(H,57,64)(H,58,65)(H,59,63)(H4,47,48,51)/t35-,36?,37?,38-,39-/m0/s1.

What are the key properties of 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine?

2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine has a molecular weight of 894.09 g/mol, XLogP of 0.85, 13 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,8S,11S)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-15-methylidene-3,6,9,12,19,23-hexaoxo-21-pentan-3-yl-1,4,7,10,13,16,20-heptazacyclotricos-8-yl]propyl]guanidine is sourced from PubChem (CID 89225118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).