tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate

C48H68N4O7SSi — CID 67292105

About tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate (PubChem CID 67292105) has the molecular formula C48H68N4O7SSi and a molecular weight of 873.25 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
• PubChem CID: 67292105
• Molecular Formula: C48H68N4O7SSi
• Molecular Weight: 873.25 g/mol
• Exact Mass: 872.46
• IUPAC Name: tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
• SMILES: CC(C)c1cc(C(=O)N2CCOC3(CCN(Cc4cccc(C[C@@](C)(O[Si](C)(C)C(C)(C)C)N(CCc5ccc(O)c6[nH]c(=O)ccc56)C(=O)OC(C)(C)C)c4)CC3)C2)cs1
• InChI: InChI=1S/C48H68N4O7SSi/c1-33(2)40-28-37(31-60-40)43(55)51-25-26-57-48(32-51)20-23-50(24-21-48)30-35-14-12-13-34(27-35)29-47(9,59-61(10,11)46(6,7)8)52(44(56)58-45(3,4)5)22-19-36-15-17-39(53)42-38(36)16-18-41(54)49-42/h12-18,27-28,31,33,53H,19-26,29-30,32H2,1-11H3,(H,49,54)/t47-/m1/s1
• InChIKey: PHOBYQFLCKBMMS-QZNUWAOFSA-N
• XLogP: 9.69
• TPSA: 124.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.25
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate (CID 67292105) is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate is CC(C)c1cc(C(=O)N2CCOC3(CCN(Cc4cccc(C[C@@](C)(O[Si](C)(C)C(C)(C)C)N(CCc5ccc(O)c6[nH]c(=O)ccc56)C(=O)OC(C)(C)C)c4)CC3)C2)cs1.

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

The InChIKey is PHOBYQFLCKBMMS-QZNUWAOFSA-N. The full InChI is InChI=1S/C48H68N4O7SSi/c1-33(2)40-28-37(31-60-40)43(55)51-25-26-57-48(32-51)20-23-50(24-21-48)30-35-14-12-13-34(27-35)29-47(9,59-61(10,11)46(6,7)8)52(44(56)58-45(3,4)5)22-19-36-15-17-39(53)42-38(36)16-18-41(54)49-42/h12-18,27-28,31,33,53H,19-26,29-30,32H2,1-11H3,(H,49,54)/t47-/m1/s1.

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

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate has a molecular weight of 873.25 g/mol, XLogP of 9.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate is sourced from PubChem (CID 67292105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).