N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide

C56H66N6O15PS- — CID 176755127

IUPACN-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
SMILESC=CCOc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCn4nnc5c4-c4ccccc4N(C(=O)CCC(=O)NCCCCCCOP([O-])(O)=S)Cc4ccccc4-5)cc3)oc2c1O
InChIInChI=1S/C56H67N6O15PS/c1-2-26-75-48-20-19-45-47(63)38-49(77-55(45)54(48)66)40-15-17-41(18-16-40)56(67)58-24-28-70-30-32-72-34-36-74-37-35-73-33-31-71-29-25-62-53-44-13-7-8-14-46(44)61(39-42-11-5-6-12-43(42)52(53)59-60-62)51(65)22-21-50(64)57-23-9-3-4-10-27-76-78(68,69)79/h2,5-8,11-20,38,66H,1,3-4,9-10,21-37,39H2,(H,57,64)(H,58,67)(H2,68,69,79)/p-1
InChIKeyCMTYIBQQNRISMN-UHFFFAOYSA-M
MW1126.21 g/mol
LogP6.07
Rot. Bonds34

About N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide

N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide (PubChem CID 176755127) has the molecular formula C56H66N6O15PS- and a molecular weight of 1126.21 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
PubChem CID176755127
Molecular FormulaC56H66N6O15PS-
Molecular Weight1126.21 g/mol
Exact Mass1125.40
IUPAC NameN-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
SMILESC=CCOc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCn4nnc5c4-c4ccccc4N(C(=O)CCC(=O)NCCCCCCOP([O-])(O)=S)Cc4ccccc4-5)cc3)oc2c1O
InChIInChI=1S/C56H67N6O15PS/c1-2-26-75-48-20-19-45-47(63)38-49(77-55(45)54(48)66)40-15-17-41(18-16-40)56(67)58-24-28-70-30-32-72-34-36-74-37-35-73-33-31-71-29-25-62-53-44-13-7-8-14-46(44)61(39-42-11-5-6-12-43(42)52(53)59-60-62)51(65)22-21-50(64)57-23-9-3-4-10-27-76-78(68,69)79/h2,5-8,11-20,38,66H,1,3-4,9-10,21-37,39H2,(H,57,64)(H,58,67)(H2,68,69,79)/p-1
InChIKeyCMTYIBQQNRISMN-UHFFFAOYSA-M
XLogP6.07
TPSA267.56 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.21
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide (CID 176755127) is N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide is C=CCOc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCn4nnc5c4-c4ccccc4N(C(=O)CCC(=O)NCCCCCCOP([O-])(O)=S)Cc4ccccc4-5)cc3)oc2c1O.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide?
The InChIKey is CMTYIBQQNRISMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H67N6O15PS/c1-2-26-75-48-20-19-45-47(63)38-49(77-55(45)54(48)66)40-15-17-41(18-16-40)56(67)58-24-28-70-30-32-72-34-36-74-37-35-73-33-31-71-29-25-62-53-44-13-7-8-14-46(44)61(39-42-11-5-6-12-43(42)52(53)59-60-62)51(65)22-21-50(64)57-23-9-3-4-10-27-76-78(68,69)79/h2,5-8,11-20,38,66H,1,3-4,9-10,21-37,39H2,(H,57,64)(H,58,67)(H2,68,69,79)/p-1.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide?
N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide has a molecular weight of 1126.21 g/mol, XLogP of 6.07, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide is sourced from PubChem (CID 176755127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).