[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane

C58H76CdN7O12P2S- — CID 172620772

IUPAC[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane
SMILESCC.O=C(CCN1C(=O)C=C(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[Cd].[NH-]/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21
InChIInChI=1S/C31H38N3O7PS.C25H32N4O5P.C2H6.Cd/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2;/h3-6,9-12,21,39-40H,1-2,7-8,13-20,22H2,(H,32,35);3-6,9-12,26,32-33H,1-2,7-8,13-17,27H2,(H,28,30);1-2H3;/q;-1;;/b;25-24-;;
InChIKeyZCOZBLWCVZPJMG-SQADMNJTSA-N
MW1269.71 g/mol
LogP9.07
Rot. Bonds26

About [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane

[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane (PubChem CID 172620772) has the molecular formula C58H76CdN7O12P2S- and a molecular weight of 1269.71 g/mol. Its IUPAC name is [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane.

Molecular Properties

Compound Name[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane
PubChem CID172620772
Molecular FormulaC58H76CdN7O12P2S-
Molecular Weight1269.71 g/mol
Exact Mass1270.38
IUPAC Name[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane
SMILESCC.O=C(CCN1C(=O)C=C(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[Cd].[NH-]/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21
InChIInChI=1S/C31H38N3O7PS.C25H32N4O5P.C2H6.Cd/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2;/h3-6,9-12,21,39-40H,1-2,7-8,13-20,22H2,(H,32,35);3-6,9-12,26,32-33H,1-2,7-8,13-17,27H2,(H,28,30);1-2H3;/q;-1;;/b;25-24-;;
InChIKeyZCOZBLWCVZPJMG-SQADMNJTSA-N
XLogP9.07
TPSA285.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.71
LogP ≤ 59.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-[3-[[3-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite
CID 169146886
CID 172393723
CID 172393723
CID 172393731
CID 172393731
[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;ethane;methanamine;6-(methyldisulfanyl)hexyl dihydrogen phosphite
CID 172393747
CID 172393793
CID 172393793
cesium;amino-[(3Z,5Z)-6-amino-1-[4-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylamino]-4-oxobutanoyl]-3,4-bis(ethenyl)-2H-1-benzazocin-5-yl]azanide;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methylmercury
CID 172393897
benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexyl]propanamide;ethane
CID 172597964
CID 172597969
CID 172597969
CID 172597997
CID 172597997
benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexyl]propanamide;ethane
CID 172598011
azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane
CID 172598022
CID 172598064
CID 172598064

Frequently Asked Questions

What is the IUPAC name of [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane?
The IUPAC name of [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane (CID 172620772) is [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane.
What is the SMILES notation for [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane?
The canonical SMILES for [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane is CC.O=C(CCN1C(=O)C=C(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[Cd].[NH-]/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21.
What is the InChIKey of [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane?
The InChIKey is ZCOZBLWCVZPJMG-SQADMNJTSA-N. The full InChI is InChI=1S/C31H38N3O7PS.C25H32N4O5P.C2H6.Cd/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2;/h3-6,9-12,21,39-40H,1-2,7-8,13-20,22H2,(H,32,35);3-6,9-12,26,32-33H,1-2,7-8,13-17,27H2,(H,28,30);1-2H3;/q;-1;;/b;25-24-;;.
What are the key properties of [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane?
[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane has a molecular weight of 1269.71 g/mol, XLogP of 9.07, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane is sourced from PubChem (CID 172620772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).