6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C58H61N5O8SSi — CID 58505127

About 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 58505127) has the molecular formula C58H61N5O8SSi and a molecular weight of 1016.31 g/mol. Its IUPAC name is 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 58505127
• Molecular Formula: C58H61N5O8SSi
• Molecular Weight: 1016.31 g/mol
• Exact Mass: 1015.40
• IUPAC Name: 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCCC[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(OCc7ccccc7)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
• InChI: InChI=1S/C58H61N5O8SSi/c1-37-31-45(34-48-53(37)60-35-49(56(59)65)54(48)61-42-19-14-20-43(33-42)69-5)72(67,68)44-21-13-18-40(32-44)57(66)62-41-25-23-38(24-26-41)15-11-12-22-50(71-73(6,7)58(2,3)4)46-27-29-51(55-47(46)28-30-52(64)63-55)70-36-39-16-9-8-10-17-39/h8-10,13-14,16-21,23-35,50H,11-12,15,22,36H2,1-7H3,(H2,59,65)(H,60,61)(H,62,66)(H,63,64)/t50-/m0/s1
• InChIKey: UNUALYWKNFTCSB-DPDRHGIRSA-N
• XLogP: 12.38
• TPSA: 191.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.31
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 58505127) is 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCCC[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(OCc7ccccc7)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is UNUALYWKNFTCSB-DPDRHGIRSA-N. The full InChI is InChI=1S/C58H61N5O8SSi/c1-37-31-45(34-48-53(37)60-35-49(56(59)65)54(48)61-42-19-14-20-43(33-42)69-5)72(67,68)44-21-13-18-40(32-44)57(66)62-41-25-23-38(24-26-41)15-11-12-22-50(71-73(6,7)58(2,3)4)46-27-29-51(55-47(46)28-30-52(64)63-55)70-36-39-16-9-8-10-17-39/h8-10,13-14,16-21,23-35,50H,11-12,15,22,36H2,1-7H3,(H2,59,65)(H,60,61)(H,62,66)(H,63,64)/t50-/m0/s1.

What are the key properties of 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 1016.31 g/mol, XLogP of 12.38, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 58505127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).