N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

C56H68N8O12PS- — CID 176755139

IUPACN-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
SMILESCCOP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCN(C)c2ccc(-c3cc(=O)c4ccc5[nH]cnc5c4o3)cc2)-c2ccccc21
InChIInChI=1S/C56H69N8O12PS/c1-3-74-77(68,78)75-27-11-5-4-10-24-57-51(66)22-23-52(67)63-39-42-12-6-7-13-44(42)55-53(45-14-8-9-15-48(45)63)60-61-64(55)26-29-70-31-33-72-35-37-73-36-34-71-32-30-69-28-25-62(2)43-18-16-41(17-19-43)50-38-49(65)46-20-21-47-54(56(46)76-50)59-40-58-47/h6-9,12-21,38,40H,3-5,10-11,22-37,39H2,1-2H3,(H,57,66)(H,58,59)(H,68,78)/p-1
InChIKeyKCVJOMOHDSNIFM-UHFFFAOYSA-M
MW1108.24 g/mol
LogP7.42
Rot. Bonds33

About N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (PubChem CID 176755139) has the molecular formula C56H68N8O12PS- and a molecular weight of 1108.24 g/mol. Its IUPAC name is N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
PubChem CID176755139
Molecular FormulaC56H68N8O12PS-
Molecular Weight1108.24 g/mol
Exact Mass1107.44
IUPAC NameN-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
SMILESCCOP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCN(C)c2ccc(-c3cc(=O)c4ccc5[nH]cnc5c4o3)cc2)-c2ccccc21
InChIInChI=1S/C56H69N8O12PS/c1-3-74-77(68,78)75-27-11-5-4-10-24-57-51(66)22-23-52(67)63-39-42-12-6-7-13-44(42)55-53(45-14-8-9-15-48(45)63)60-61-64(55)26-29-70-31-33-72-35-37-73-36-34-71-32-30-69-28-25-62(2)43-18-16-41(17-19-43)50-38-49(65)46-20-21-47-54(56(46)76-50)59-40-58-47/h6-9,12-21,38,40H,3-5,10-11,22-37,39H2,1-2H3,(H,57,66)(H,58,59)(H,68,78)/p-1
InChIKeyKCVJOMOHDSNIFM-UHFFFAOYSA-M
XLogP7.42
TPSA229.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.24
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The IUPAC name of N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (CID 176755139) is N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.
What is the SMILES notation for N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The canonical SMILES for N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is CCOP([O-])(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCOCCN(C)c2ccc(-c3cc(=O)c4ccc5[nH]cnc5c4o3)cc2)-c2ccccc21.
What is the InChIKey of N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
The InChIKey is KCVJOMOHDSNIFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H69N8O12PS/c1-3-74-77(68,78)75-27-11-5-4-10-24-57-51(66)22-23-52(67)63-39-42-12-6-7-13-44(42)55-53(45-14-8-9-15-48(45)63)60-61-64(55)26-29-70-31-33-72-35-37-73-36-34-71-32-30-69-28-25-62(2)43-18-16-41(17-19-43)50-38-49(65)46-20-21-47-54(56(46)76-50)59-40-58-47/h6-9,12-21,38,40H,3-5,10-11,22-37,39H2,1-2H3,(H,57,66)(H,58,59)(H,68,78)/p-1.
What are the key properties of N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?
N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide has a molecular weight of 1108.24 g/mol, XLogP of 7.42, 33 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is sourced from PubChem (CID 176755139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).