N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide

C29H37N3O6S — CID 11563063

About N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide

N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 11563063) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 11563063
• Molecular Formula: C29H37N3O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
• SMILES: CC(C)(Cc1cccc(CNC(=O)CCc2ccc(O)cc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C29H37N3O6S/c1-29(2,31-19-27(35)23-10-13-26(34)25(16-23)32-39(3,37)38)17-21-5-4-6-22(15-21)18-30-28(36)14-9-20-7-11-24(33)12-8-20/h4-8,10-13,15-16,27,31-35H,9,14,17-19H2,1-3H3,(H,30,36)/t27-/m0/s1
• InChIKey: ROTBJDCFNPUDAH-MHZLTWQESA-N
• XLogP: 3.36
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.36
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-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide (CID 11563063) is N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide is CC(C)(Cc1cccc(CNC(=O)CCc2ccc(O)cc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is ROTBJDCFNPUDAH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-29(2,31-19-27(35)23-10-13-26(34)25(16-23)32-39(3,37)38)17-21-5-4-6-22(15-21)18-30-28(36)14-9-20-7-11-24(33)12-8-20/h4-8,10-13,15-16,27,31-35H,9,14,17-19H2,1-3H3,(H,30,36)/t27-/m0/s1.

What are the key properties of N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide?

N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 555.70 g/mol, XLogP of 3.36, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 11563063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).