2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate

C33H43N5O6 — CID 158636047

IUPAC2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate
SMILESCCCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2
InChIInChI=1S/C33H43N5O6/c1-3-4-5-6-15-31(41)44-21-19-38-33-27-13-9-10-14-28(27)37(24-25-11-7-8-12-26(25)32(33)35-36-38)30(40)17-16-29(39)34-18-20-43-23-22-42-2/h7-14H,3-6,15-24H2,1-2H3,(H,34,39)
InChIKeyUGGPWVGWMQDWHE-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.53
Rot. Bonds17

About 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate

2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate (PubChem CID 158636047) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate.

Molecular Properties

Compound Name2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate
PubChem CID158636047
Molecular FormulaC33H43N5O6
Molecular Weight605.74 g/mol
Exact Mass605.32
IUPAC Name2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate
SMILESCCCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2
InChIInChI=1S/C33H43N5O6/c1-3-4-5-6-15-31(41)44-21-19-38-33-27-13-9-10-14-28(27)37(24-25-11-7-8-12-26(25)32(33)35-36-38)30(40)17-16-29(39)34-18-20-43-23-22-42-2/h7-14H,3-6,15-24H2,1-2H3,(H,34,39)
InChIKeyUGGPWVGWMQDWHE-UHFFFAOYSA-N
XLogP4.53
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate?
The IUPAC name of 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate (CID 158636047) is 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate.
What is the SMILES notation for 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate?
The canonical SMILES for 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate is CCCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2.
What is the InChIKey of 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate?
The InChIKey is UGGPWVGWMQDWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-3-4-5-6-15-31(41)44-21-19-38-33-27-13-9-10-14-28(27)37(24-25-11-7-8-12-26(25)32(33)35-36-38)30(40)17-16-29(39)34-18-20-43-23-22-42-2/h7-14H,3-6,15-24H2,1-2H3,(H,34,39).
What are the key properties of 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate?
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate has a molecular weight of 605.74 g/mol, XLogP of 4.53, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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]ethyl heptanoate is sourced from PubChem (CID 158636047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).