N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide

C37H52N6O7S — CID 167068719

About N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide

N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide (PubChem CID 167068719) has the molecular formula C37H52N6O7S and a molecular weight of 724.93 g/mol. Its IUPAC name is N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
• PubChem CID: 167068719
• Molecular Formula: C37H52N6O7S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.36
• IUPAC Name: N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
• SMILES: CCSNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C(O)COCCOC)-c2ccccc21
• InChI: InChI=1S/C37H52N6O7S/c1-7-51-40-35(47)36(2,3)19-21-50-37(4,5)18-20-38-30(44)16-17-31(45)42-24-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)42)39-41-43(34)32(46)25-49-23-22-48-6/h8-15,32,46H,7,16-25H2,1-6H3,(H,38,44)(H,40,47)
• InChIKey: GWXMIDUSYHRBBX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?

The IUPAC name of N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide (CID 167068719) is N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide.

What is the SMILES notation for N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?

The canonical SMILES for N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide is CCSNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C(O)COCCOC)-c2ccccc21.

What is the InChIKey of N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?

The InChIKey is GWXMIDUSYHRBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O7S/c1-7-51-40-35(47)36(2,3)19-21-50-37(4,5)18-20-38-30(44)16-17-31(45)42-24-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)42)39-41-43(34)32(46)25-49-23-22-48-6/h8-15,32,46H,7,16-25H2,1-6H3,(H,38,44)(H,40,47).

What are the key properties of N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?

N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide has a molecular weight of 724.93 g/mol, XLogP of 4.89, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)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]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide is sourced from PubChem (CID 167068719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).