ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate

C33H34N2O9 — CID 152940275

IUPACethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
SMILESCCOC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H34N2O9/c1-4-41-32(40)29(7-5-6-18-34)35-30(38)22-8-17-28-27(19-22)31(39)44-33(28,23-9-13-25(14-10-23)42-20(2)36)24-11-15-26(16-12-24)43-21(3)37/h8-17,19,29H,4-7,18,34H2,1-3H3,(H,35,38)
InChIKeyUMRBNESUAJXRDG-UHFFFAOYSA-N
MW602.64 g/mol
LogP3.79
Rot. Bonds12

About ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate

ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate (PubChem CID 152940275) has the molecular formula C33H34N2O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
PubChem CID152940275
Molecular FormulaC33H34N2O9
Molecular Weight602.64 g/mol
Exact Mass602.23
IUPAC Nameethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
SMILESCCOC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C33H34N2O9/c1-4-41-32(40)29(7-5-6-18-34)35-30(38)22-8-17-28-27(19-22)31(39)44-33(28,23-9-13-25(14-10-23)42-20(2)36)24-11-15-26(16-12-24)43-21(3)37/h8-17,19,29H,4-7,18,34H2,1-3H3,(H,35,38)
InChIKeyUMRBNESUAJXRDG-UHFFFAOYSA-N
XLogP3.79
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
CID 134556007
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977
methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate
CID 134554627
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755110
butyl 2-acetamido-6-aminohexanoate
CID 527831
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate (CID 152940275) is ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate is CCOC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?
The InChIKey is UMRBNESUAJXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-4-41-32(40)29(7-5-6-18-34)35-30(38)22-8-17-28-27(19-22)31(39)44-33(28,23-9-13-25(14-10-23)42-20(2)36)24-11-15-26(16-12-24)43-21(3)37/h8-17,19,29H,4-7,18,34H2,1-3H3,(H,35,38).
What are the key properties of ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?
ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate has a molecular weight of 602.64 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate is sourced from PubChem (CID 152940275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).