4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane

C41H54N6O8S — CID 142283903

About 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane

4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane (PubChem CID 142283903) has the molecular formula C41H54N6O8S and a molecular weight of 790.98 g/mol. Its IUPAC name is 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane.

Molecular Properties

• Compound Name: 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane
• PubChem CID: 142283903
• Molecular Formula: C41H54N6O8S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.37
• IUPAC Name: 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane
• SMILES: CC.CCCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCNC(=O)CCc2ccc(S(=O)(=O)O)cc2)-c2ccccc21
• InChI: InChI=1S/C39H48N6O8S.C2H6/c1-2-3-24-52-26-27-53-25-22-41-36(47)19-20-37(48)44-28-30-9-4-5-10-32(30)39-38(33-11-6-7-12-34(33)44)42-43-45(39)23-8-21-40-35(46)18-15-29-13-16-31(17-14-29)54(49,50)51;1-2/h4-7,9-14,16-17H,2-3,8,15,18-28H2,1H3,(H,40,46)(H,41,47)(H,49,50,51);1-2H3
• InChIKey: WEAGPYAJXROWNL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 182.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane?

The IUPAC name of 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane (CID 142283903) is 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane.

What is the SMILES notation for 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane?

The canonical SMILES for 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane is CC.CCCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCNC(=O)CCc2ccc(S(=O)(=O)O)cc2)-c2ccccc21.

What is the InChIKey of 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane?

The InChIKey is WEAGPYAJXROWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O8S.C2H6/c1-2-3-24-52-26-27-53-25-22-41-36(47)19-20-37(48)44-28-30-9-4-5-10-32(30)39-38(33-11-6-7-12-34(33)44)42-43-45(39)23-8-21-40-35(46)18-15-29-13-16-31(17-14-29)54(49,50)51;1-2/h4-7,9-14,16-17H,2-3,8,15,18-28H2,1H3,(H,40,46)(H,41,47)(H,49,50,51);1-2H3.

What are the key properties of 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane?

4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane has a molecular weight of 790.98 g/mol, XLogP of 5.60, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[13-[4-[2-(2-butoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propylamino]-3-oxopropyl]benzenesulfonic acid;ethane is sourced from PubChem (CID 142283903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).