2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate

C33H43N3O5 — CID 10189524

IUPAC2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H](N)Cc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H43N3O5/c1-5-36(6-2)18-19-39-33(38)27-14-17-30(31(21-27)41-22-24(3)4)35-32(37)29(34)20-25-12-15-28(16-13-25)40-23-26-10-8-7-9-11-26/h7-17,21,24,29H,5-6,18-20,22-23,34H2,1-4H3,(H,35,37)/t29-/m1/s1
InChIKeyHBOXORYGUJHMCG-GDLZYMKVSA-N
MW561.72 g/mol
LogP5.31
Rot. Bonds16

About 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate

2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate (PubChem CID 10189524) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate
PubChem CID10189524
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H](N)Cc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H43N3O5/c1-5-36(6-2)18-19-39-33(38)27-14-17-30(31(21-27)41-22-24(3)4)35-32(37)29(34)20-25-12-15-28(16-13-25)40-23-26-10-8-7-9-11-26/h7-17,21,24,29H,5-6,18-20,22-23,34H2,1-4H3,(H,35,37)/t29-/m1/s1
InChIKeyHBOXORYGUJHMCG-GDLZYMKVSA-N
XLogP5.31
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate (CID 10189524) is 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H](N)Cc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate?
The InChIKey is HBOXORYGUJHMCG-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-5-36(6-2)18-19-39-33(38)27-14-17-30(31(21-27)41-22-24(3)4)35-32(37)29(34)20-25-12-15-28(16-13-25)40-23-26-10-8-7-9-11-26/h7-17,21,24,29H,5-6,18-20,22-23,34H2,1-4H3,(H,35,37)/t29-/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate?
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate has a molecular weight of 561.72 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 10189524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).