6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C40H46N6O9S2 — CID 54588047

About 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 54588047) has the molecular formula C40H46N6O9S2 and a molecular weight of 818.98 g/mol. Its IUPAC name is 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 54588047
• Molecular Formula: C40H46N6O9S2
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.28
• IUPAC Name: 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)NCCCCCCNC[C@H](O)c5ccc(O)c(NS(C)(=O)=O)c5)c4)cc23)c1
• InChI: InChI=1S/C40H46N6O9S2/c1-25-18-31(22-32-37(25)44-23-33(39(41)49)38(32)45-28-11-9-12-29(21-28)55-2)57(53,54)30-13-8-10-27(19-30)40(50)43-17-7-5-4-6-16-42-24-36(48)26-14-15-35(47)34(20-26)46-56(3,51)52/h8-15,18-23,36,42,46-48H,4-7,16-17,24H2,1-3H3,(H2,41,49)(H,43,50)(H,44,45)/t36-/m0/s1
• InChIKey: OUMRTOZVILWOLR-BHVANESWSA-N
• XLogP: 4.92
• TPSA: 239.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 54588047) is 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)NCCCCCCNC[C@H](O)c5ccc(O)c(NS(C)(=O)=O)c5)c4)cc23)c1.

What is the InChIKey of 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is OUMRTOZVILWOLR-BHVANESWSA-N. The full InChI is InChI=1S/C40H46N6O9S2/c1-25-18-31(22-32-37(25)44-23-33(39(41)49)38(32)45-28-11-9-12-29(21-28)55-2)57(53,54)30-13-8-10-27(19-30)40(50)43-17-7-5-4-6-16-42-24-36(48)26-14-15-35(47)34(20-26)46-56(3,51)52/h8-15,18-23,36,42,46-48H,4-7,16-17,24H2,1-3H3,(H2,41,49)(H,43,50)(H,44,45)/t36-/m0/s1.

What are the key properties of 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 818.98 g/mol, XLogP of 4.92, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 54588047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).