(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate

C32H39NO12-2 — CID 91011231

IUPAC(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate
SMILES[CH2-]CC([CH2-])COc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OCC(C=O)(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C32H39NO12/c1-8-20(2)16-40-26-14-13-23(28(37)42-19-43-29(38)24-11-9-10-12-25(24)44-22(4)36)15-27(26)41-18-32(17-34,21(3)35)33-30(39)45-31(5,6)7/h9-15,17,20-21,35H,1-2,8,16,18-19H2,3-7H3,(H,33,39)/q-2
InChIKeyFDIFIWSZBISSCM-UHFFFAOYSA-N
MW629.66 g/mol
LogP3.86
Rot. Bonds15

About (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate

(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate (PubChem CID 91011231) has the molecular formula C32H39NO12-2 and a molecular weight of 629.66 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate
PubChem CID91011231
Molecular FormulaC32H39NO12-2
Molecular Weight629.66 g/mol
Exact Mass629.25
IUPAC Name(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate
SMILES[CH2-]CC([CH2-])COc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OCC(C=O)(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C32H39NO12/c1-8-20(2)16-40-26-14-13-23(28(37)42-19-43-29(38)24-11-9-10-12-25(24)44-22(4)36)15-27(26)41-18-32(17-34,21(3)35)33-30(39)45-31(5,6)7/h9-15,17,20-21,35H,1-2,8,16,18-19H2,3-7H3,(H,33,39)/q-2
InChIKeyFDIFIWSZBISSCM-UHFFFAOYSA-N
XLogP3.86
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate
CID 91011232
(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
CID 90874155
(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
CID 90693700
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
CID 59168438
[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
CID 12922486
[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
CID 89041787
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate
CID 143790884
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate?
The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate (CID 91011231) is (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate.
What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate?
The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate is [CH2-]CC([CH2-])COc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OCC(C=O)(NC(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate?
The InChIKey is FDIFIWSZBISSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO12/c1-8-20(2)16-40-26-14-13-23(28(37)42-19-43-29(38)24-11-9-10-12-25(24)44-22(4)36)15-27(26)41-18-32(17-34,21(3)35)33-30(39)45-31(5,6)7/h9-15,17,20-21,35H,1-2,8,16,18-19H2,3-7H3,(H,33,39)/q-2.
What are the key properties of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate?
(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate has a molecular weight of 629.66 g/mol, XLogP of 3.86, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate is sourced from PubChem (CID 91011231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).