(2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C31H35N3O5 — CID 6669827

About (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669827) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6669827
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CC(C)[C@H]1C=C(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)O[C@@H](OCc2ccc(CO)cc2)C1
• InChI: InChI=1S/C31H35N3O5/c1-20(2)25-15-28(39-29(16-25)38-19-23-9-7-22(18-35)8-10-23)31(37)33-17-21-11-13-24(14-12-21)30(36)34-27-6-4-3-5-26(27)32/h3-15,20,25,29,35H,16-19,32H2,1-2H3,(H,33,37)(H,34,36)/t25-,29+/m0/s1
• InChIKey: KFMFSXQJPFGNIG-ABYGYWHVSA-N
• XLogP: 4.75
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669827) is (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is CC(C)[C@H]1C=C(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)O[C@@H](OCc2ccc(CO)cc2)C1.

What is the InChIKey of (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is KFMFSXQJPFGNIG-ABYGYWHVSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-20(2)25-15-28(39-29(16-25)38-19-23-9-7-22(18-35)8-10-23)31(37)33-17-21-11-13-24(14-12-21)30(36)34-27-6-4-3-5-26(27)32/h3-15,20,25,29,35H,16-19,32H2,1-2H3,(H,33,37)(H,34,36)/t25-,29+/m0/s1.

What are the key properties of (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).