N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

C28H35N3O5S — CID 11455274

IUPACN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C28H35N3O5S/c1-28(2,30-19-26(33)23-12-13-25(32)24(16-23)31-37(3,35)36)17-22-11-7-10-21(14-22)15-27(34)29-18-20-8-5-4-6-9-20/h4-14,16,26,30-33H,15,17-19H2,1-3H3,(H,29,34)/t26-/m0/s1
InChIKeyVUAYCOBWTWJBCO-SANMLTNESA-N
MW525.67 g/mol
LogP3.27
Rot. Bonds12

About N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 11455274) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
PubChem CID11455274
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC NameN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C28H35N3O5S/c1-28(2,30-19-26(33)23-12-13-25(32)24(16-23)31-37(3,35)36)17-22-11-7-10-21(14-22)15-27(34)29-18-20-8-5-4-6-9-20/h4-14,16,26,30-33H,15,17-19H2,1-3H3,(H,29,34)/t26-/m0/s1
InChIKeyVUAYCOBWTWJBCO-SANMLTNESA-N
XLogP3.27
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 11455274) is N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?
The InChIKey is VUAYCOBWTWJBCO-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-28(2,30-19-26(33)23-12-13-25(32)24(16-23)31-37(3,35)36)17-22-11-7-10-21(14-22)15-27(34)29-18-20-8-5-4-6-9-20/h4-14,16,26,30-33H,15,17-19H2,1-3H3,(H,29,34)/t26-/m0/s1.
What are the key properties of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?
N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 525.67 g/mol, XLogP of 3.27, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 11455274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).