N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C27H30F3N3O7S — CID 11319358

About N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11319358) has the molecular formula C27H30F3N3O7S and a molecular weight of 597.61 g/mol. Its IUPAC name is N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11319358
• Molecular Formula: C27H30F3N3O7S
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1ccc(C(Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O5S.C2HF3O2/c1-17(29)27-21-11-8-19(9-12-21)22(14-18-6-4-3-5-7-18)26-16-25(31)20-10-13-24(30)23(15-20)28-34(2,32)33;3-2(4,5)1(6)7/h3-13,15,22,25-26,28,30-31H,14,16H2,1-2H3,(H,27,29);(H,6,7)/t22?,25-;/m0./s1
• InChIKey: GCDPNHSOVCNQOA-KGUXELJJSA-N
• XLogP: 3.96
• TPSA: 165.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 11319358) is N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(C(Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is GCDPNHSOVCNQOA-KGUXELJJSA-N. The full InChI is InChI=1S/C25H29N3O5S.C2HF3O2/c1-17(29)27-21-11-8-19(9-12-21)22(14-18-6-4-3-5-7-18)26-16-25(31)20-10-13-24(30)23(15-20)28-34(2,32)33;3-2(4,5)1(6)7/h3-13,15,22,25-26,28,30-31H,14,16H2,1-2H3,(H,27,29);(H,6,7)/t22?,25-;/m0./s1.

What are the key properties of N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.61 g/mol, XLogP of 3.96, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11319358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).