benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane

C50H76N4O11P2S — CID 172597964

About benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane

benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane (PubChem CID 172597964) has the molecular formula C50H76N4O11P2S and a molecular weight of 1003.19 g/mol. Its IUPAC name is benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane.

Molecular Properties

• Compound Name: benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane
• PubChem CID: 172597964
• Molecular Formula: C50H76N4O11P2S
• Molecular Weight: 1003.19 g/mol
• Exact Mass: 1002.47
• IUPAC Name: benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane
• SMILES: C=P(O)(O)OCCCCCCNC(=O)CC.C=P(O)(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3CCc3ccccc32)C1=O.CC.c1ccccc1
• InChI: InChI=1S/C32H42N3O7PS.C10H22NO4P.C6H6.C2H6/c1-43(40,41)42-20-8-2-3-9-21-44-28-22-31(38)34(32(28)39)19-17-29(36)33-18-16-30(37)35-23-26-12-5-4-10-24(26)14-15-25-11-6-7-13-27(25)35;1-3-10(12)11-8-6-4-5-7-9-15-16(2,13)14;1-2-4-6-5-3-1;1-2/h4-7,10-13,28,40-41H,1-3,8-9,14-23H2,(H,33,36);13-14H,2-9H2,1H3,(H,11,12);1-6H;1-2H3
• InChIKey: LLFRMQXVAQZRAP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 215.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.19
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?

The IUPAC name of benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane (CID 172597964) is benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane.

What is the SMILES notation for benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?

The canonical SMILES for benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane is C=P(O)(O)OCCCCCCNC(=O)CC.C=P(O)(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3CCc3ccccc32)C1=O.CC.c1ccccc1.

What is the InChIKey of benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?

The InChIKey is LLFRMQXVAQZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N3O7PS.C10H22NO4P.C6H6.C2H6/c1-43(40,41)42-20-8-2-3-9-21-44-28-22-31(38)34(32(28)39)19-17-29(36)33-18-16-30(37)35-23-26-12-5-4-10-24(26)14-15-25-11-6-7-13-27(25)35;1-3-10(12)11-8-6-4-5-7-9-15-16(2,13)14;1-2-4-6-5-3-1;1-2/h4-7,10-13,28,40-41H,1-3,8-9,14-23H2,(H,33,36);13-14H,2-9H2,1H3,(H,11,12);1-6H;1-2H3.

What are the key properties of benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane?

benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane has a molecular weight of 1003.19 g/mol, XLogP of 7.81, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-λ5-phosphanyl]oxyhexyl]propanamide;ethane is sourced from PubChem (CID 172597964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).