6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C51H56N6O10 — CID 155283791

About 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155283791) has the molecular formula C51H56N6O10 and a molecular weight of 913.04 g/mol. Its IUPAC name is 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155283791
• Molecular Formula: C51H56N6O10
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.41
• IUPAC Name: 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1
• InChI: InChI=1S/C51H56N6O10/c58-47(57-35-41-9-2-1-7-37(41)15-16-38-8-3-4-14-46(38)57)21-22-52-49(59)40-19-17-39(18-20-40)48(43-11-6-13-45(54-43)51(62)63)56-25-29-66-33-31-64-27-23-55(24-28-65-32-34-67-30-26-56)36-42-10-5-12-44(53-42)50(60)61/h1-20,48H,21-36H2,(H,52,59)(H,60,61)(H,62,63)/b16-15-
• InChIKey: QUJWAFJNXMPMOS-NXVVXOECSA-N
• XLogP: 5.68
• TPSA: 193.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 155283791) is 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.

What is the InChIKey of 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is QUJWAFJNXMPMOS-NXVVXOECSA-N. The full InChI is InChI=1S/C51H56N6O10/c58-47(57-35-41-9-2-1-7-37(41)15-16-38-8-3-4-14-46(38)57)21-22-52-49(59)40-19-17-39(18-20-40)48(43-11-6-13-45(54-43)51(62)63)56-25-29-66-33-31-64-27-23-55(24-28-65-32-34-67-30-26-56)36-42-10-5-12-44(53-42)50(60)61/h1-20,48H,21-36H2,(H,52,59)(H,60,61)(H,62,63)/b16-15-.

What are the key properties of 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 913.04 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[[4-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155283791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).