2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate

C34H47N3O7S — CID 142099681

IUPAC2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate
SMILESC=C/C=C\C(=C)COc1ccc(C[C@@H](NS(C)(=O)=O)C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2OCCCC)cc1
InChIInChI=1S/C34H47N3O7S/c1-7-11-13-26(5)25-44-29-17-14-27(15-18-29)23-31(36-45(6,40)41)33(38)35-30-19-16-28(24-32(30)42-21-12-8-2)34(39)43-22-20-37(9-3)10-4/h7,11,13-19,24,31,36H,1,5,8-10,12,20-23,25H2,2-4,6H3,(H,35,38)/b13-11-/t31-/m1/s1
InChIKeyWGEJXTGKKJVZBT-OPIPOUMXSA-N
MW641.83 g/mol
LogP5.14
Rot. Bonds21

About 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate

2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate (PubChem CID 142099681) has the molecular formula C34H47N3O7S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate
PubChem CID142099681
Molecular FormulaC34H47N3O7S
Molecular Weight641.83 g/mol
Exact Mass641.31
IUPAC Name2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate
SMILESC=C/C=C\C(=C)COc1ccc(C[C@@H](NS(C)(=O)=O)C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2OCCCC)cc1
InChIInChI=1S/C34H47N3O7S/c1-7-11-13-26(5)25-44-29-17-14-27(15-18-29)23-31(36-45(6,40)41)33(38)35-30-19-16-28(24-32(30)42-21-12-8-2)34(39)43-22-20-37(9-3)10-4/h7,11,13-19,24,31,36H,1,5,8-10,12,20-23,25H2,2-4,6H3,(H,35,38)/b13-11-/t31-/m1/s1
InChIKeyWGEJXTGKKJVZBT-OPIPOUMXSA-N
XLogP5.14
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate (CID 142099681) is 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate is C=C/C=C\C(=C)COc1ccc(C[C@@H](NS(C)(=O)=O)C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2OCCCC)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate?
The InChIKey is WGEJXTGKKJVZBT-OPIPOUMXSA-N. The full InChI is InChI=1S/C34H47N3O7S/c1-7-11-13-26(5)25-44-29-17-14-27(15-18-29)23-31(36-45(6,40)41)33(38)35-30-19-16-28(24-32(30)42-21-12-8-2)34(39)43-22-20-37(9-3)10-4/h7,11,13-19,24,31,36H,1,5,8-10,12,20-23,25H2,2-4,6H3,(H,35,38)/b13-11-/t31-/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate?
2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate has a molecular weight of 641.83 g/mol, XLogP of 5.14, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate is sourced from PubChem (CID 142099681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).