2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C43H52N4O7S — CID 68715036

IUPAC2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESCCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C43H52N4O7S/c1-3-45(4-2)23-24-46(39(49)22-28-53-27-21-32-15-17-36(18-16-32)54-31-34-13-9-6-10-14-34)25-26-47(43(51)52)30-35(29-33-11-7-5-8-12-33)37-19-20-38(48)40-41(37)55-42(50)44-40/h5-20,35,48H,3-4,21-31H2,1-2H3,(H,44,50)(H,51,52)
InChIKeyVYGUFVPZAGWRPV-UHFFFAOYSA-N
MW768.98 g/mol
LogP7.00
Rot. Bonds22

About 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 68715036) has the molecular formula C43H52N4O7S and a molecular weight of 768.98 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
PubChem CID68715036
Molecular FormulaC43H52N4O7S
Molecular Weight768.98 g/mol
Exact Mass768.36
IUPAC Name2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESCCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C43H52N4O7S/c1-3-45(4-2)23-24-46(39(49)22-28-53-27-21-32-15-17-36(18-16-32)54-31-34-13-9-6-10-14-34)25-26-47(43(51)52)30-35(29-33-11-7-5-8-12-33)37-19-20-38(48)40-41(37)55-42(50)44-40/h5-20,35,48H,3-4,21-31H2,1-2H3,(H,44,50)(H,51,52)
InChIKeyVYGUFVPZAGWRPV-UHFFFAOYSA-N
XLogP7.00
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.98
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The IUPAC name of 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 68715036) is 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The canonical SMILES for 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The InChIKey is VYGUFVPZAGWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O7S/c1-3-45(4-2)23-24-46(39(49)22-28-53-27-21-32-15-17-36(18-16-32)54-31-34-13-9-6-10-14-34)25-26-47(43(51)52)30-35(29-33-11-7-5-8-12-33)37-19-20-38(48)40-41(37)55-42(50)44-40/h5-20,35,48H,3-4,21-31H2,1-2H3,(H,44,50)(H,51,52).
What are the key properties of 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 768.98 g/mol, XLogP of 7.00, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 68715036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).