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

C33H33N3O8 — CID 6669799

IUPAC(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCCOCCO)O2)cc1
InChIInChI=1S/C33H33N3O8/c34-26-6-2-3-7-27(26)36-32(39)22-11-9-21(10-12-22)19-35-33(40)29-17-23(18-30(44-29)42-16-15-41-14-13-37)25-20-43-28-8-4-1-5-24(28)31(25)38/h1-12,17,20,23,30,37H,13-16,18-19,34H2,(H,35,40)(H,36,39)/t23-,30+/m0/s1
InChIKeyQQRXRCRIKYLBDH-YUDQIZAISA-N
MW599.64 g/mol
LogP3.68
Rot. Bonds12

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

(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669799) has the molecular formula C33H33N3O8 and a molecular weight of 599.64 g/mol. Its IUPAC name is (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669799
Molecular FormulaC33H33N3O8
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCCOCCO)O2)cc1
InChIInChI=1S/C33H33N3O8/c34-26-6-2-3-7-27(26)36-32(39)22-11-9-21(10-12-22)19-35-33(40)29-17-23(18-30(44-29)42-16-15-41-14-13-37)25-20-43-28-8-4-1-5-24(28)31(25)38/h1-12,17,20,23,30,37H,13-16,18-19,34H2,(H,35,40)(H,36,39)/t23-,30+/m0/s1
InChIKeyQQRXRCRIKYLBDH-YUDQIZAISA-N
XLogP3.68
TPSA162.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.68
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 (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669799) is (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCCOCCO)O2)cc1.
What is the InChIKey of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QQRXRCRIKYLBDH-YUDQIZAISA-N. The full InChI is InChI=1S/C33H33N3O8/c34-26-6-2-3-7-27(26)36-32(39)22-11-9-21(10-12-22)19-35-33(40)29-17-23(18-30(44-29)42-16-15-41-14-13-37)25-20-43-28-8-4-1-5-24(28)31(25)38/h1-12,17,20,23,30,37H,13-16,18-19,34H2,(H,35,40)(H,36,39)/t23-,30+/m0/s1.
What are the key properties of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).