N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide

C29H37N3O5S — CID 11376125

IUPACN-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C
InChIInChI=1S/C29H37N3O5S/c1-19-8-9-24(12-20(19)2)17-31-29(35)15-23-7-5-6-22(14-23)13-21(3)30-18-28(34)25-10-11-27(33)26(16-25)32-38(4,36)37/h5-12,14,16,21,28,30,32-34H,13,15,17-18H2,1-4H3,(H,31,35)/t21-,28+/m1/s1
InChIKeyXCDHVLSPYCOLFS-PIKZIKFNSA-N
MW539.70 g/mol
LogP3.49
Rot. Bonds12

About N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide

N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11376125) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
PubChem CID11376125
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C
InChIInChI=1S/C29H37N3O5S/c1-19-8-9-24(12-20(19)2)17-31-29(35)15-23-7-5-6-22(14-23)13-21(3)30-18-28(34)25-10-11-27(33)26(16-25)32-38(4,36)37/h5-12,14,16,21,28,30,32-34H,13,15,17-18H2,1-4H3,(H,31,35)/t21-,28+/m1/s1
InChIKeyXCDHVLSPYCOLFS-PIKZIKFNSA-N
XLogP3.49
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.49
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-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11376125) is N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The InChIKey is XCDHVLSPYCOLFS-PIKZIKFNSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-19-8-9-24(12-20(19)2)17-31-29(35)15-23-7-5-6-22(14-23)13-21(3)30-18-28(34)25-10-11-27(33)26(16-25)32-38(4,36)37/h5-12,14,16,21,28,30,32-34H,13,15,17-18H2,1-4H3,(H,31,35)/t21-,28+/m1/s1.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 539.70 g/mol, XLogP of 3.49, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11376125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).