(15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone

C37H47N7O6 — CID 164698999

About (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone

(15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone (PubChem CID 164698999) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone.

Molecular Properties

• Compound Name: (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone
• PubChem CID: 164698999
• Molecular Formula: C37H47N7O6
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.36
• IUPAC Name: (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone
• SMILES: NCCCC[C@@H]1NC(=O)Cc2cccc(c2)OCCNC(=O)CCCN(C(=O)c2cccnc2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H47N7O6/c38-16-5-4-14-31-36(48)43-32(24-27-9-2-1-3-10-27)35(47)41-18-21-44(37(49)29-12-7-17-39-26-29)20-8-15-33(45)40-19-22-50-30-13-6-11-28(23-30)25-34(46)42-31/h1-3,6-7,9-13,17,23,26,31-32H,4-5,8,14-16,18-22,24-25,38H2,(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t31-,32+/m0/s1
• InChIKey: LPDRZGNAYLCSGI-AJQTZOPKSA-N
• XLogP: 1.51
• TPSA: 184.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone?

The IUPAC name of (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone (CID 164698999) is (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone.

What is the SMILES notation for (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone?

The canonical SMILES for (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone is NCCCC[C@@H]1NC(=O)Cc2cccc(c2)OCCNC(=O)CCCN(C(=O)c2cccnc2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone?

The InChIKey is LPDRZGNAYLCSGI-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H47N7O6/c38-16-5-4-14-31-36(48)43-32(24-27-9-2-1-3-10-27)35(47)41-18-21-44(37(49)29-12-7-17-39-26-29)20-8-15-33(45)40-19-22-50-30-13-6-11-28(23-30)25-34(46)42-31/h1-3,6-7,9-13,17,23,26,31-32H,4-5,8,14-16,18-22,24-25,38H2,(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t31-,32+/m0/s1.

What are the key properties of (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone?

(15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone has a molecular weight of 685.83 g/mol, XLogP of 1.51, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone is sourced from PubChem (CID 164698999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).