methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C36H43N3O9 — CID 4048899

IUPACmethyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C36H43N3O9/c1-3-47-36-28(16-18-45-20-21-46-19-17-40)29(25-12-14-27(15-13-25)35(43)44-2)22-32(48-36)34(42)38-23-24-8-10-26(11-9-24)33(41)39-31-7-5-4-6-30(31)37/h4-15,22,28-29,36,40H,3,16-21,23,37H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyYXWLTLCELVDCCN-UHFFFAOYSA-N
MW661.75 g/mol
LogP4.02
Rot. Bonds17

About methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4048899) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID4048899
Molecular FormulaC36H43N3O9
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC Namemethyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C36H43N3O9/c1-3-47-36-28(16-18-45-20-21-46-19-17-40)29(25-12-14-27(15-13-25)35(43)44-2)22-32(48-36)34(42)38-23-24-8-10-26(11-9-24)33(41)39-31-7-5-4-6-30(31)37/h4-15,22,28-29,36,40H,3,16-21,23,37H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyYXWLTLCELVDCCN-UHFFFAOYSA-N
XLogP4.02
TPSA167.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.75
LogP ≤ 54.02
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-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-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-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4048899) is methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-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-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCOC1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO.
What is the InChIKey of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is YXWLTLCELVDCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-3-47-36-28(16-18-45-20-21-46-19-17-40)29(25-12-14-27(15-13-25)35(43)44-2)22-32(48-36)34(42)38-23-24-8-10-26(11-9-24)33(41)39-31-7-5-4-6-30(31)37/h4-15,22,28-29,36,40H,3,16-21,23,37H2,1-2H3,(H,38,42)(H,39,41).
What are the key properties of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 661.75 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4048899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).