(3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C25H23BrN2O3 — CID 95091417

About (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091417) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 95091417
• Molecular Formula: C25H23BrN2O3
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.09
• IUPAC Name: (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(Br)cc3)cc2C1)c1ccccc1
• InChI: InChI=1S/C25H23BrN2O3/c1-16(17-5-3-2-4-6-17)27-25(30)20-13-19-14-22(11-12-23(19)31-15-20)28-24(29)18-7-9-21(26)10-8-18/h2-12,14,16,20H,13,15H2,1H3,(H,27,30)(H,28,29)/t16-,20+/m1/s1
• InChIKey: RUHDSVUONCWHAW-UZLBHIALSA-N
• XLogP: 5.13
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The IUPAC name of (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091417) is (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

What is the SMILES notation for (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The canonical SMILES for (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide is C[C@@H](NC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(Br)cc3)cc2C1)c1ccccc1.

What is the InChIKey of (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The InChIKey is RUHDSVUONCWHAW-UZLBHIALSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-16(17-5-3-2-4-6-17)27-25(30)20-13-19-14-22(11-12-23(19)31-15-20)28-24(29)18-7-9-21(26)10-8-18/h2-12,14,16,20H,13,15H2,1H3,(H,27,30)(H,28,29)/t16-,20+/m1/s1.

What are the key properties of (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide?

(3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 479.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[(4-bromobenzoyl)amino]-N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).