(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C28H36F3N3O7 — CID 138480227

About (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 138480227) has the molecular formula C28H36F3N3O7 and a molecular weight of 583.60 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• PubChem CID: 138480227
• Molecular Formula: C28H36F3N3O7
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.25
• IUPAC Name: (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• SMILES: Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCCN(C(=O)C(=O)NCCC3CCCC3)CC2)c1F
• InChI: InChI=1S/C28H36F3N3O7/c1-16-13-19(29)24(31)25(23(16)30)41-15-21(35)20(14-22(36)37)33-26(38)18-7-4-11-34(12-9-18)28(40)27(39)32-10-8-17-5-2-3-6-17/h13,17-18,20H,2-12,14-15H2,1H3,(H,32,39)(H,33,38)(H,36,37)/t18?,20-/m0/s1
• InChIKey: HAHNFLRVWDRSHA-IJHRGXPZSA-N
• XLogP: 2.64
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (CID 138480227) is (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCCN(C(=O)C(=O)NCCC3CCCC3)CC2)c1F.

What is the InChIKey of (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The InChIKey is HAHNFLRVWDRSHA-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H36F3N3O7/c1-16-13-19(29)24(31)25(23(16)30)41-15-21(35)20(14-22(36)37)33-26(38)18-7-4-11-34(12-9-18)28(40)27(39)32-10-8-17-5-2-3-6-17/h13,17-18,20H,2-12,14-15H2,1H3,(H,32,39)(H,33,38)(H,36,37)/t18?,20-/m0/s1.

What are the key properties of (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 583.60 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 138480227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).