methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C33H45N3O9 — CID 4048898

IUPACmethyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C33H45N3O9/c1-3-44-33-25(15-18-42-20-21-43-19-17-37)26(23-11-13-24(14-12-23)32(40)41-2)22-29(45-33)31(39)35-16-7-6-10-30(38)36-28-9-5-4-8-27(28)34/h4-5,8-9,11-14,22,25-26,33,37H,3,6-7,10,15-21,34H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyNHDQTIUFNBCLBW-UHFFFAOYSA-N
MW627.74 g/mol
LogP3.37
Rot. Bonds19

About methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4048898) has the molecular formula C33H45N3O9 and a molecular weight of 627.74 g/mol. Its IUPAC name is methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID4048898
Molecular FormulaC33H45N3O9
Molecular Weight627.74 g/mol
Exact Mass627.32
IUPAC Namemethyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C33H45N3O9/c1-3-44-33-25(15-18-42-20-21-43-19-17-37)26(23-11-13-24(14-12-23)32(40)41-2)22-29(45-33)31(39)35-16-7-6-10-30(38)36-28-9-5-4-8-27(28)34/h4-5,8-9,11-14,22,25-26,33,37H,3,6-7,10,15-21,34H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyNHDQTIUFNBCLBW-UHFFFAOYSA-N
XLogP3.37
TPSA167.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4048898) is methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCOC1OC(C(=O)NCCCCC(=O)Nc2ccccc2N)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO.
What is the InChIKey of methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is NHDQTIUFNBCLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O9/c1-3-44-33-25(15-18-42-20-21-43-19-17-37)26(23-11-13-24(14-12-23)32(40)41-2)22-29(45-33)31(39)35-16-7-6-10-30(38)36-28-9-5-4-8-27(28)34/h4-5,8-9,11-14,22,25-26,33,37H,3,6-7,10,15-21,34H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 627.74 g/mol, XLogP of 3.37, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[5-(2-aminoanilino)-5-oxopentyl]carbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4048898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).