tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate

C54H56N6O10S4 — CID 88881827

About tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate

tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate (PubChem CID 88881827) has the molecular formula C54H56N6O10S4 and a molecular weight of 1077.34 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate
• PubChem CID: 88881827
• Molecular Formula: C54H56N6O10S4
• Molecular Weight: 1077.34 g/mol
• Exact Mass: 1076.29
• IUPAC Name: tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(C6(CCCCN(C[C@H](OS)c7ccc(O)c8[nH]c(=O)ccc78)C(=O)OC(C)(C)C)SCCS6)cc5)c4)cc23)c1
• InChI: InChI=1S/C54H56N6O10S4/c1-32-26-39(29-42-47(32)56-30-43(50(55)63)48(42)57-36-11-9-12-37(28-36)68-5)74(66,67)38-13-8-10-33(27-38)51(64)58-35-16-14-34(15-17-35)54(72-24-25-73-54)22-6-7-23-60(52(65)69-53(2,3)4)31-45(70-71)40-18-20-44(61)49-41(40)19-21-46(62)59-49/h8-21,26-30,45,61,71H,6-7,22-25,31H2,1-5H3,(H2,55,63)(H,56,57)(H,58,64)(H,59,62)/t45-/m0/s1
• InChIKey: FWTYWKAQTGWQNW-GWHBCOKCSA-N
• XLogP: 10.67
• TPSA: 232.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1077.34
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate (CID 88881827) is tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(C6(CCCCN(C[C@H](OS)c7ccc(O)c8[nH]c(=O)ccc78)C(=O)OC(C)(C)C)SCCS6)cc5)c4)cc23)c1.

What is the InChIKey of tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate?

The InChIKey is FWTYWKAQTGWQNW-GWHBCOKCSA-N. The full InChI is InChI=1S/C54H56N6O10S4/c1-32-26-39(29-42-47(32)56-30-43(50(55)63)48(42)57-36-11-9-12-37(28-36)68-5)74(66,67)38-13-8-10-33(27-38)51(64)58-35-16-14-34(15-17-35)54(72-24-25-73-54)22-6-7-23-60(52(65)69-53(2,3)4)31-45(70-71)40-18-20-44(61)49-41(40)19-21-46(62)59-49/h8-21,26-30,45,61,71H,6-7,22-25,31H2,1-5H3,(H2,55,63)(H,56,57)(H,58,64)(H,59,62)/t45-/m0/s1.

What are the key properties of tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate?

tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate has a molecular weight of 1077.34 g/mol, XLogP of 10.67, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate is sourced from PubChem (CID 88881827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).