N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

C37H34N2O3 — CID 90924050

About N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (PubChem CID 90924050) has the molecular formula C37H34N2O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
• PubChem CID: 90924050
• Molecular Formula: C37H34N2O3
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
• SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=Cc2ccccc2Oc2ccccc21)c1ccc2ccccc2c1
• InChI: InChI=1S/C37H34N2O3/c1-25(28-20-19-27-13-5-6-14-29(27)22-28)38-24-34(40)33(21-26-11-3-2-4-12-26)39-37(41)32-23-30-15-7-9-17-35(30)42-36-18-10-8-16-31(32)36/h2-20,22-23,25,33-34,38,40H,21,24H2,1H3,(H,39,41)/t25-,33-,34+/m0/s1
• InChIKey: HTMQQTLHDRMKOI-ZCWDHQIGSA-N
• XLogP: 6.93
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (CID 90924050) is N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=Cc2ccccc2Oc2ccccc21)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?

The InChIKey is HTMQQTLHDRMKOI-ZCWDHQIGSA-N. The full InChI is InChI=1S/C37H34N2O3/c1-25(28-20-19-27-13-5-6-14-29(27)22-28)38-24-34(40)33(21-26-11-3-2-4-12-26)39-37(41)32-23-30-15-7-9-17-35(30)42-36-18-10-8-16-31(32)36/h2-20,22-23,25,33-34,38,40H,21,24H2,1H3,(H,39,41)/t25-,33-,34+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?

N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is sourced from PubChem (CID 90924050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).