methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate

C27H30N2O7S — CID 69200879

IUPACmethyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(-c2ccc(OCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C27H30N2O7S/c1-35-27(32)13-6-19-4-3-5-21(16-19)20-7-10-23(11-8-20)36-15-14-28-18-26(31)22-9-12-25(30)24(17-22)29-37(2,33)34/h3-13,16-17,26,28-31H,14-15,18H2,1-2H3/t26-/m0/s1
InChIKeyPGXANAIEGWNHTR-SANMLTNESA-N
MW526.61 g/mol
LogP3.32
Rot. Bonds12

About methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate

methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate (PubChem CID 69200879) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
PubChem CID69200879
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Namemethyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(-c2ccc(OCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C27H30N2O7S/c1-35-27(32)13-6-19-4-3-5-21(16-19)20-7-10-23(11-8-20)36-15-14-28-18-26(31)22-9-12-25(30)24(17-22)29-37(2,33)34/h3-13,16-17,26,28-31H,14-15,18H2,1-2H3/t26-/m0/s1
InChIKeyPGXANAIEGWNHTR-SANMLTNESA-N
XLogP3.32
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate (CID 69200879) is methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(-c2ccc(OCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1.
What is the InChIKey of methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate?
The InChIKey is PGXANAIEGWNHTR-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-35-27(32)13-6-19-4-3-5-21(16-19)20-7-10-23(11-8-20)36-15-14-28-18-26(31)22-9-12-25(30)24(17-22)29-37(2,33)34/h3-13,16-17,26,28-31H,14-15,18H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate?
methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate has a molecular weight of 526.61 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 69200879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).