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

C34H33N3O5 — CID 6670468

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

(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670468) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670468
• Molecular Formula: C34H33N3O5
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.24
• IUPAC Name: (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCc3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H33N3O5/c35-29-8-4-5-9-30(29)37-33(39)27-16-14-23(15-17-27)20-36-34(40)31-18-28(26-6-2-1-3-7-26)19-32(42-31)41-22-25-12-10-24(21-38)11-13-25/h1-18,28,32,38H,19-22,35H2,(H,36,40)(H,37,39)/t28-,32+/m1/s1
• InChIKey: NDRZFAWBAIUJIM-NSJVFKKDSA-N
• XLogP: 5.26
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.26
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 (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670468) is (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCc3ccc(CO)cc3)O2)cc1.

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

The InChIKey is NDRZFAWBAIUJIM-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H33N3O5/c35-29-8-4-5-9-30(29)37-33(39)27-16-14-23(15-17-27)20-36-34(40)31-18-28(26-6-2-1-3-7-26)19-32(42-31)41-22-25-12-10-24(21-38)11-13-25/h1-18,28,32,38H,19-22,35H2,(H,36,40)(H,37,39)/t28-,32+/m1/s1.

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

(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).