3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide

C47H58N4O6 — CID 123414732

About 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide

3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide (PubChem CID 123414732) has the molecular formula C47H58N4O6 and a molecular weight of 775.00 g/mol. Its IUPAC name is 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide
• PubChem CID: 123414732
• Molecular Formula: C47H58N4O6
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.44
• IUPAC Name: 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide
• SMILES: C=CC(CC)COCCOCCOCCC(=O)NCCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
• InChI: InChI=1S/C47H58N4O6/c1-3-32(4-2)31-56-28-27-55-26-25-54-24-17-41(52)48-18-23-51-46(53)35-13-5-6-16-38(35)47(51)39-29-33-11-7-19-49-21-9-14-36(42(33)49)44(39)57-45-37-15-10-22-50-20-8-12-34(43(37)50)30-40(45)47/h3,5-6,13,16,29-30,32H,1,4,7-12,14-15,17-28,31H2,2H3,(H,48,52)
• InChIKey: UBSPYCIUKXBIAC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide?

The IUPAC name of 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide (CID 123414732) is 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide.

What is the SMILES notation for 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide?

The canonical SMILES for 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide is C=CC(CC)COCCOCCOCCC(=O)NCCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3.

What is the InChIKey of 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide?

The InChIKey is UBSPYCIUKXBIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4O6/c1-3-32(4-2)31-56-28-27-55-26-25-54-24-17-41(52)48-18-23-51-46(53)35-13-5-6-16-38(35)47(51)39-29-33-11-7-19-49-21-9-14-36(42(33)49)44(39)57-45-37-15-10-22-50-20-8-12-34(43(37)50)30-40(45)47/h3,5-6,13,16,29-30,32H,1,4,7-12,14-15,17-28,31H2,2H3,(H,48,52).

What are the key properties of 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide?

3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide has a molecular weight of 775.00 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-ethylbut-3-enoxy)ethoxy]ethoxy]-N-[2-(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)ethyl]propanamide is sourced from PubChem (CID 123414732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).