N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide

C₃₀H₃₄FN₃O₆ — CID 155664960

About N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide

N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 155664960) has the molecular formula C₃₀H₃₄FN₃O₆ and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide
• PubChem CID: 155664960
• Molecular Formula: C₃₀H₃₄FN₃O₆
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide
• SMILES: CCC[C@@H](NC(=O)c1ccc(C(=O)c2c(O)ccc(OC)c2F)cc1)[C@@H](CN)NC(=O)c1cc(C)c(O)c(C)c1
• InChI: InChI=1S/C30H34FN3O6/c1-5-6-21(22(15-32)34-30(39)20-13-16(2)27(36)17(3)14-20)33-29(38)19-9-7-18(8-10-19)28(37)25-23(35)11-12-24(40-4)26(25)31/h7-14,21-22,35-36H,5-6,15,32H2,1-4H3,(H,33,38)(H,34,39)/t21-,22-/m1/s1
• InChIKey: PRYBANQXHLFEDX-FGZHOGPDSA-N
• XLogP: 3.75
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide?

The IUPAC name of N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 155664960) is N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide.

What is the SMILES notation for N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide?

The canonical SMILES for N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide is CCC[C@@H](NC(=O)c1ccc(C(=O)c2c(O)ccc(OC)c2F)cc1)[C@@H](CN)NC(=O)c1cc(C)c(O)c(C)c1.

What is the InChIKey of N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide?

The InChIKey is PRYBANQXHLFEDX-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H34FN3O6/c1-5-6-21(22(15-32)34-30(39)20-13-16(2)27(36)17(3)14-20)33-29(38)19-9-7-18(8-10-19)28(37)25-23(35)11-12-24(40-4)26(25)31/h7-14,21-22,35-36H,5-6,15,32H2,1-4H3,(H,33,38)(H,34,39)/t21-,22-/m1/s1.

What are the key properties of N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide?

N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 551.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 155664960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155664960 — identifiers, structure, computed properties (public domain)

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