N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C34H42N4O7S — CID 176682037

About N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 176682037) has the molecular formula C34H42N4O7S and a molecular weight of 650.80 g/mol. Its IUPAC name is N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
• PubChem CID: 176682037
• Molecular Formula: C34H42N4O7S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.28
• IUPAC Name: N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
• SMILES: CCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C=C\c3ccccc32)C1=O
• InChI: InChI=1S/C34H42N4O7S/c1-2-46-29-23-33(42)37(34(29)43)18-14-30(39)36-17-20-45-22-21-44-19-15-31(40)35-16-13-32(41)38-24-27-9-4-3-7-25(27)11-12-26-8-5-6-10-28(26)38/h3-12,29H,2,13-24H2,1H3,(H,35,40)(H,36,39)/b12-11-
• InChIKey: OUQIUEOUCWDUED-QXMHVHEDSA-N
• XLogP: 3.02
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The IUPAC name of N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 176682037) is N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C=C\c3ccccc32)C1=O.

What is the InChIKey of N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The InChIKey is OUQIUEOUCWDUED-QXMHVHEDSA-N. The full InChI is InChI=1S/C34H42N4O7S/c1-2-46-29-23-33(42)37(34(29)43)18-14-30(39)36-17-20-45-22-21-44-19-15-31(40)35-16-13-32(41)38-24-27-9-4-3-7-25(27)11-12-26-8-5-6-10-28(26)38/h3-12,29H,2,13-24H2,1H3,(H,35,40)(H,36,39)/b12-11-.

What are the key properties of N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?

N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 650.80 g/mol, XLogP of 3.02, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 176682037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).