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

C30H33N3O5 — CID 6669542

IUPAC(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3ccccc3)C[C@H](OCCCCO)O2)cc1
InChIInChI=1S/C30H33N3O5/c31-25-10-4-5-11-26(25)33-29(35)23-14-12-21(13-15-23)20-32-30(36)27-18-24(22-8-2-1-3-9-22)19-28(38-27)37-17-7-6-16-34/h1-5,8-15,18,24,28,34H,6-7,16-17,19-20,31H2,(H,32,36)(H,33,35)/t24-,28+/m0/s1
InChIKeyLGFFLLXIULZWGT-RBJSKKJNSA-N
MW515.61 g/mol
LogP4.34
Rot. Bonds11

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

(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669542) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669542
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3ccccc3)C[C@H](OCCCCO)O2)cc1
InChIInChI=1S/C30H33N3O5/c31-25-10-4-5-11-26(25)33-29(35)23-14-12-21(13-15-23)20-32-30(36)27-18-24(22-8-2-1-3-9-22)19-28(38-27)37-17-7-6-16-34/h1-5,8-15,18,24,28,34H,6-7,16-17,19-20,31H2,(H,32,36)(H,33,35)/t24-,28+/m0/s1
InChIKeyLGFFLLXIULZWGT-RBJSKKJNSA-N
XLogP4.34
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669542) is (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@H](c3ccccc3)C[C@H](OCCCCO)O2)cc1.
What is the InChIKey of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is LGFFLLXIULZWGT-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H33N3O5/c31-25-10-4-5-11-26(25)33-29(35)23-14-12-21(13-15-23)20-32-30(36)27-18-24(22-8-2-1-3-9-22)19-28(38-27)37-17-7-6-16-34/h1-5,8-15,18,24,28,34H,6-7,16-17,19-20,31H2,(H,32,36)(H,33,35)/t24-,28+/m0/s1.
What are the key properties of (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).