[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate

C44H50N4O9 — CID 163551989

IUPAC[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)nc(NC(=O)c3ccc(OC(=O)C(CC)CCCC)cc3)c2)cc1
InChIInChI=1S/C44H50N4O9/c1-6-10-12-29(8-3)43(53)56-36-22-16-31(17-23-36)40(50)45-34-26-38(47-41(51)32-14-20-35(21-15-32)55-28(5)49)46-39(27-34)48-42(52)33-18-24-37(25-19-33)57-44(54)30(9-4)13-11-7-2/h14-27,29-30H,6-13H2,1-5H3,(H3,45,46,47,48,50,51,52)
InChIKeyFJWFKNKNQOBAAZ-UHFFFAOYSA-N
MW778.90 g/mol
LogP9.01
Rot. Bonds19

About [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate

[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate (PubChem CID 163551989) has the molecular formula C44H50N4O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate
PubChem CID163551989
Molecular FormulaC44H50N4O9
Molecular Weight778.90 g/mol
Exact Mass778.36
IUPAC Name[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)nc(NC(=O)c3ccc(OC(=O)C(CC)CCCC)cc3)c2)cc1
InChIInChI=1S/C44H50N4O9/c1-6-10-12-29(8-3)43(53)56-36-22-16-31(17-23-36)40(50)45-34-26-38(47-41(51)32-14-20-35(21-15-32)55-28(5)49)46-39(27-34)48-42(52)33-18-24-37(25-19-33)57-44(54)30(9-4)13-11-7-2/h14-27,29-30H,6-13H2,1-5H3,(H3,45,46,47,48,50,51,52)
InChIKeyFJWFKNKNQOBAAZ-UHFFFAOYSA-N
XLogP9.01
TPSA179.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 2-ethylhexanoate
CID 11106897
[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate
CID 53392656
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
CID 118529765
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
ethyl 2-[(4-acetyloxybenzoyl)amino]pyridine-4-carboxylate
CID 108731941
[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
CID 143551622
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate?
The IUPAC name of [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate (CID 163551989) is [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate.
What is the SMILES notation for [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate?
The canonical SMILES for [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)nc(NC(=O)c3ccc(OC(=O)C(CC)CCCC)cc3)c2)cc1.
What is the InChIKey of [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate?
The InChIKey is FJWFKNKNQOBAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O9/c1-6-10-12-29(8-3)43(53)56-36-22-16-31(17-23-36)40(50)45-34-26-38(47-41(51)32-14-20-35(21-15-32)55-28(5)49)46-39(27-34)48-42(52)33-18-24-37(25-19-33)57-44(54)30(9-4)13-11-7-2/h14-27,29-30H,6-13H2,1-5H3,(H3,45,46,47,48,50,51,52).
What are the key properties of [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate?
[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate has a molecular weight of 778.90 g/mol, XLogP of 9.01, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate is sourced from PubChem (CID 163551989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).