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

C32H35N3O8 — CID 6668991

IUPACmethyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O[C@@H](OCCOCCO)C2)cc1
InChIInChI=1S/C32H35N3O8/c1-40-32(39)24-12-10-22(11-13-24)25-18-28(43-29(19-25)42-17-16-41-15-14-36)31(38)34-20-21-6-8-23(9-7-21)30(37)35-27-5-3-2-4-26(27)33/h2-13,18,25,29,36H,14-17,19-20,33H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m0/s1
InChIKeyQZRDNFRNLXUIFV-ABYGYWHVSA-N
MW589.65 g/mol
LogP3.36
Rot. Bonds13

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

methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668991) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6668991
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Namemethyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O[C@@H](OCCOCCO)C2)cc1
InChIInChI=1S/C32H35N3O8/c1-40-32(39)24-12-10-22(11-13-24)25-18-28(43-29(19-25)42-17-16-41-15-14-36)31(38)34-20-21-6-8-23(9-7-21)30(37)35-27-5-3-2-4-26(27)33/h2-13,18,25,29,36H,14-17,19-20,33H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m0/s1
InChIKeyQZRDNFRNLXUIFV-ABYGYWHVSA-N
XLogP3.36
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668991) is methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O[C@@H](OCCOCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is QZRDNFRNLXUIFV-ABYGYWHVSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-40-32(39)24-12-10-22(11-13-24)25-18-28(43-29(19-25)42-17-16-41-15-14-36)31(38)34-20-21-6-8-23(9-7-21)30(37)35-27-5-3-2-4-26(27)33/h2-13,18,25,29,36H,14-17,19-20,33H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m0/s1.
What are the key properties of methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 589.65 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).