4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide

C25H29N3O5S — CID 18662696

IUPAC4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/t21-,24+/m1/s1
InChIKeyOFJBFKQSUVELST-QPPBQGQZSA-N
MW483.59 g/mol
LogP2.73
Rot. Bonds10

About 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide

4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide (PubChem CID 18662696) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide
PubChem CID18662696
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/t21-,24+/m1/s1
InChIKeyOFJBFKQSUVELST-QPPBQGQZSA-N
XLogP2.73
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.73
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 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide?
The IUPAC name of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide (CID 18662696) is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide?
The canonical SMILES for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide is CNC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide?
The InChIKey is OFJBFKQSUVELST-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/t21-,24+/m1/s1.
What are the key properties of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide?
4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide has a molecular weight of 483.59 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N-methylbenzamide is sourced from PubChem (CID 18662696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).