6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite

C42H65N8O10P — CID 176573189

IUPAC6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite
SMILESCC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCCCCCOP(O)OC)c1ccccc1-2
InChIInChI=1S/C42H65N8O10P/c1-3-35(43)33-48(44)19-22-55-24-26-57-28-30-59-31-29-58-27-25-56-23-20-50-42-36-13-7-6-12-34(36)32-49(38-15-9-8-14-37(38)41(42)46-47-50)40(52)17-16-39(51)45-18-10-4-5-11-21-60-61(53)54-2/h6-9,12-15,33,53H,3-5,10-11,16-32,43-44H2,1-2H3,(H,45,51)/b35-33-
InChIKeyMLIIUJFKEWIORD-OAPYJULQSA-N
MW873.00 g/mol
LogP4.27
Rot. Bonds32

About 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite

6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite (PubChem CID 176573189) has the molecular formula C42H65N8O10P and a molecular weight of 873.00 g/mol. Its IUPAC name is 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite.

Molecular Properties

Compound Name6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite
PubChem CID176573189
Molecular FormulaC42H65N8O10P
Molecular Weight873.00 g/mol
Exact Mass872.46
IUPAC Name6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite
SMILESCC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCCCCCOP(O)OC)c1ccccc1-2
InChIInChI=1S/C42H65N8O10P/c1-3-35(43)33-48(44)19-22-55-24-26-57-28-30-59-31-29-58-27-25-56-23-20-50-42-36-13-7-6-12-34(36)32-49(38-15-9-8-14-37(38)41(42)46-47-50)40(52)17-16-39(51)45-18-10-4-5-11-21-60-61(53)54-2/h6-9,12-15,33,53H,3-5,10-11,16-32,43-44H2,1-2H3,(H,45,51)/b35-33-
InChIKeyMLIIUJFKEWIORD-OAPYJULQSA-N
XLogP4.27
TPSA220.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.00
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite?
The IUPAC name of 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite (CID 176573189) is 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite.
What is the SMILES notation for 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite?
The canonical SMILES for 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite is CC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCCCCCOP(O)OC)c1ccccc1-2.
What is the InChIKey of 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite?
The InChIKey is MLIIUJFKEWIORD-OAPYJULQSA-N. The full InChI is InChI=1S/C42H65N8O10P/c1-3-35(43)33-48(44)19-22-55-24-26-57-28-30-59-31-29-58-27-25-56-23-20-50-42-36-13-7-6-12-34(36)32-49(38-15-9-8-14-37(38)41(42)46-47-50)40(52)17-16-39(51)45-18-10-4-5-11-21-60-61(53)54-2/h6-9,12-15,33,53H,3-5,10-11,16-32,43-44H2,1-2H3,(H,45,51)/b35-33-.
What are the key properties of 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite?
6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite has a molecular weight of 873.00 g/mol, XLogP of 4.27, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminobut-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),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexyl methyl hydrogen phosphite is sourced from PubChem (CID 176573189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).