N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane

C64H88N7O18PS2 — CID 169146695

IUPACN-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane
SMILESCCC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC=O)C1=O
InChIInChI=1S/C44H51N5O10.C17H29N2O8PS2.C3H8/c1-48-29-32-6-2-3-7-33(32)41(40(45)34-8-4-5-9-36(34)48)49(46)17-19-55-21-23-57-25-27-58-26-24-56-22-20-54-18-16-47-44(53)31-12-10-30(11-13-31)39-28-38(51)35-14-15-37(50)42(52)43(35)59-39;1-25-27-28(24,29)26-11-4-2-3-5-12-30-14-13-16(22)19(17(14)23)9-7-15(21)18-8-6-10-20;1-3-2/h2-15,28,50,52H,16-27,29,45-46H2,1H3,(H,47,53);10,14H,2-9,11-13H2,1H3,(H,18,21)(H,24,29);3H2,1-2H3/b41-40-;;
InChIKeyQZNFMJQWKZMBOU-YWEKZFQUSA-N
MW1338.55 g/mol
LogP7.02
Rot. Bonds38

About N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane

N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane (PubChem CID 169146695) has the molecular formula C64H88N7O18PS2 and a molecular weight of 1338.55 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane
PubChem CID169146695
Molecular FormulaC64H88N7O18PS2
Molecular Weight1338.55 g/mol
Exact Mass1337.54
IUPAC NameN-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane
SMILESCCC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC=O)C1=O
InChIInChI=1S/C44H51N5O10.C17H29N2O8PS2.C3H8/c1-48-29-32-6-2-3-7-33(32)41(40(45)34-8-4-5-9-36(34)48)49(46)17-19-55-21-23-57-25-27-58-26-24-56-22-20-54-18-16-47-44(53)31-12-10-30(11-13-31)39-28-38(51)35-14-15-37(50)42(52)43(35)59-39;1-25-27-28(24,29)26-11-4-2-3-5-12-30-14-13-16(22)19(17(14)23)9-7-15(21)18-8-6-10-20;1-3-2/h2-15,28,50,52H,16-27,29,45-46H2,1H3,(H,47,53);10,14H,2-9,11-13H2,1H3,(H,18,21)(H,24,29);3H2,1-2H3/b41-40-;;
InChIKeyQZNFMJQWKZMBOU-YWEKZFQUSA-N
XLogP7.02
TPSA335.91 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.55
LogP ≤ 57.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane (CID 169146695) is N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane is CCC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC=O)C1=O.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane?
The InChIKey is QZNFMJQWKZMBOU-YWEKZFQUSA-N. The full InChI is InChI=1S/C44H51N5O10.C17H29N2O8PS2.C3H8/c1-48-29-32-6-2-3-7-33(32)41(40(45)34-8-4-5-9-36(34)48)49(46)17-19-55-21-23-57-25-27-58-26-24-56-22-20-54-18-16-47-44(53)31-12-10-30(11-13-31)39-28-38(51)35-14-15-37(50)42(52)43(35)59-39;1-25-27-28(24,29)26-11-4-2-3-5-12-30-14-13-16(22)19(17(14)23)9-7-15(21)18-8-6-10-20;1-3-2/h2-15,28,50,52H,16-27,29,45-46H2,1H3,(H,47,53);10,14H,2-9,11-13H2,1H3,(H,18,21)(H,24,29);3H2,1-2H3/b41-40-;;.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane?
N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane has a molecular weight of 1338.55 g/mol, XLogP of 7.02, 38 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane is sourced from PubChem (CID 169146695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).