3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide

C51H72N6O6SSi — CID 142313648

About 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide

3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide (PubChem CID 142313648) has the molecular formula C51H72N6O6SSi and a molecular weight of 925.33 g/mol. Its IUPAC name is 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
• PubChem CID: 142313648
• Molecular Formula: C51H72N6O6SSi
• Molecular Weight: 925.33 g/mol
• Exact Mass: 924.50
• IUPAC Name: 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
• SMILES: CCCCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1
• InChI: InChI=1S/C51H72N6O6SSi/c1-7-8-26-56(30-25-52-36-44(63-65(5,6)50(2,3)4)40-16-18-43(58)48-41(40)17-19-46(59)53-48)47(60)22-33-61-32-21-39-13-11-12-38(35-39)20-27-55-28-23-51(24-29-55)37-57(31-34-62-51)49-42-14-9-10-15-45(42)64-54-49/h9-19,35,44,52,58H,7-8,20-34,36-37H2,1-6H3,(H,53,59)/t44-/m0/s1
• InChIKey: KIQZLIJHVCOFKH-SJARJILFSA-N
• XLogP: 8.69
• TPSA: 132.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.33
LogP ≤ 5	8.69
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The IUPAC name of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide (CID 142313648) is 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide.

What is the SMILES notation for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The canonical SMILES for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide is CCCCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1.

What is the InChIKey of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The InChIKey is KIQZLIJHVCOFKH-SJARJILFSA-N. The full InChI is InChI=1S/C51H72N6O6SSi/c1-7-8-26-56(30-25-52-36-44(63-65(5,6)50(2,3)4)40-16-18-43(58)48-41(40)17-19-46(59)53-48)47(60)22-33-61-32-21-39-13-11-12-38(35-39)20-27-55-28-23-51(24-29-55)37-57(31-34-62-51)49-42-14-9-10-15-45(42)64-54-49/h9-19,35,44,52,58H,7-8,20-34,36-37H2,1-6H3,(H,53,59)/t44-/m0/s1.

What are the key properties of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide has a molecular weight of 925.33 g/mol, XLogP of 8.69, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 142313648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).