N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide

C30H39N3O6S — CID 11621108

About N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide

N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide (PubChem CID 11621108) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
• PubChem CID: 11621108
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
• SMILES: Cc1cc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc(O)c1C
• InChI: InChI=1S/C30H39N3O6S/c1-19-13-21(15-27(35)20(19)2)11-12-31-29(37)24-8-6-7-22(14-24)17-30(3,4)32-18-28(36)23-9-10-26(34)25(16-23)33-40(5,38)39/h6-10,13-16,28,32-36H,11-12,17-18H2,1-5H3,(H,31,37)/t28-/m0/s1
• InChIKey: RSRJEOYAYCKWBJ-NDEPHWFRSA-N
• XLogP: 3.70
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	3.70
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-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The IUPAC name of N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide (CID 11621108) is N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The canonical SMILES for N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide is Cc1cc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc(O)c1C.

What is the InChIKey of N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The InChIKey is RSRJEOYAYCKWBJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-19-13-21(15-27(35)20(19)2)11-12-31-29(37)24-8-6-7-22(14-24)17-30(3,4)32-18-28(36)23-9-10-26(34)25(16-23)33-40(5,38)39/h6-10,13-16,28,32-36H,11-12,17-18H2,1-5H3,(H,31,37)/t28-/m0/s1.

What are the key properties of N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide has a molecular weight of 569.72 g/mol, XLogP of 3.70, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide is sourced from PubChem (CID 11621108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).