N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide

C40H58N6O6S — CID 167068662

About N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide

N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide (PubChem CID 167068662) has the molecular formula C40H58N6O6S and a molecular weight of 751.01 g/mol. Its IUPAC name is N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide.

Molecular Properties

• Compound Name: N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide
• PubChem CID: 167068662
• Molecular Formula: C40H58N6O6S
• Molecular Weight: 751.01 g/mol
• Exact Mass: 750.41
• IUPAC Name: N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide
• SMILES: CCSNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCOCCOC(C)C)-c2ccccc21
• InChI: InChI=1S/C40H58N6O6S/c1-8-53-43-38(49)39(4,5)21-25-52-40(6,7)20-22-41-34(47)18-19-35(48)45-28-30-14-9-10-15-31(30)37-36(32-16-11-12-17-33(32)45)42-44-46(37)23-13-24-50-26-27-51-29(2)3/h9-12,14-17,29H,8,13,18-28H2,1-7H3,(H,41,47)(H,43,49)
• InChIKey: JBYZHPIMWIBHDQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.01
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide?

The IUPAC name of N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide (CID 167068662) is N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide.

What is the SMILES notation for N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide?

The canonical SMILES for N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide is CCSNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCOCCOC(C)C)-c2ccccc21.

What is the InChIKey of N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide?

The InChIKey is JBYZHPIMWIBHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O6S/c1-8-53-43-38(49)39(4,5)21-25-52-40(6,7)20-22-41-34(47)18-19-35(48)45-28-30-14-9-10-15-31(30)37-36(32-16-11-12-17-33(32)45)42-44-46(37)23-13-24-50-26-27-51-29(2)3/h9-12,14-17,29H,8,13,18-28H2,1-7H3,(H,41,47)(H,43,49).

What are the key properties of N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide?

N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide has a molecular weight of 751.01 g/mol, XLogP of 6.57, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-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]butanoyl]amino]butan-2-yl]oxybutanamide is sourced from PubChem (CID 167068662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).