6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol

C48H74N9O13PS — CID 177341796

IUPAC6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol
SMILESCO.COP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3-c3nnn(CCOCCOCCOCCOCCOCCN(N)/C=C(/C)N)c3-c3ccccc32)C1=O
InChIInChI=1S/C47H70N9O12PS.CH4O/c1-36(48)34-53(49)19-22-63-24-26-65-28-30-67-31-29-66-27-25-64-23-20-56-46-39-13-7-8-14-40(39)55(35-37-11-5-6-12-38(37)45(46)51-52-56)43(58)15-17-50-42(57)16-18-54-44(59)33-41(47(54)60)70-32-10-4-3-9-21-68-69(61)62-2;1-2/h5-8,11-14,34,41,61H,3-4,9-10,15-33,35,48-49H2,1-2H3,(H,50,57);2H,1H3/b36-34-;
InChIKeyXDKQFJQHOIZCQT-OGWVPCEVSA-N
MW1048.21 g/mol
LogP3.35
Rot. Bonds35

About 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol

6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol (PubChem CID 177341796) has the molecular formula C48H74N9O13PS and a molecular weight of 1048.21 g/mol. Its IUPAC name is 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol.

Molecular Properties

Compound Name6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol
PubChem CID177341796
Molecular FormulaC48H74N9O13PS
Molecular Weight1048.21 g/mol
Exact Mass1047.49
IUPAC Name6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol
SMILESCO.COP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3-c3nnn(CCOCCOCCOCCOCCOCCN(N)/C=C(/C)N)c3-c3ccccc32)C1=O
InChIInChI=1S/C47H70N9O12PS.CH4O/c1-36(48)34-53(49)19-22-63-24-26-65-28-30-67-31-29-66-27-25-64-23-20-56-46-39-13-7-8-14-40(39)55(35-37-11-5-6-12-38(37)45(46)51-52-56)43(58)15-17-50-42(57)16-18-54-44(59)33-41(47(54)60)70-32-10-4-3-9-21-68-69(61)62-2;1-2/h5-8,11-14,34,41,61H,3-4,9-10,15-33,35,48-49H2,1-2H3,(H,50,57);2H,1H3/b36-34-;
InChIKeyXDKQFJQHOIZCQT-OGWVPCEVSA-N
XLogP3.35
TPSA277.85 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.21
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol?
The IUPAC name of 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol (CID 177341796) is 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol.
What is the SMILES notation for 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol?
The canonical SMILES for 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol is CO.COP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3-c3nnn(CCOCCOCCOCCOCCOCCN(N)/C=C(/C)N)c3-c3ccccc32)C1=O.
What is the InChIKey of 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol?
The InChIKey is XDKQFJQHOIZCQT-OGWVPCEVSA-N. The full InChI is InChI=1S/C47H70N9O12PS.CH4O/c1-36(48)34-53(49)19-22-63-24-26-65-28-30-67-31-29-66-27-25-64-23-20-56-46-39-13-7-8-14-40(39)55(35-37-11-5-6-12-38(37)45(46)51-52-56)43(58)15-17-50-42(57)16-18-54-44(59)33-41(47(54)60)70-32-10-4-3-9-21-68-69(61)62-2;1-2/h5-8,11-14,34,41,61H,3-4,9-10,15-33,35,48-49H2,1-2H3,(H,50,57);2H,1H3/b36-34-;.
What are the key properties of 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol?
6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol has a molecular weight of 1048.21 g/mol, XLogP of 3.35, 35 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol is sourced from PubChem (CID 177341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).