3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H22ClF4N3O8 — CID 138480267

About 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480267) has the molecular formula C25H22ClF4N3O8 and a molecular weight of 603.91 g/mol. Its IUPAC name is 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480267
• Molecular Formula: C25H22ClF4N3O8
• Molecular Weight: 603.91 g/mol
• Exact Mass: 603.10
• IUPAC Name: 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@H]1COCCN(C(=O)C(=O)Nc2ccccc2Cl)C1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H22ClF4N3O8/c26-13-3-1-2-4-16(13)31-24(38)25(39)33-5-6-40-10-12(9-33)23(37)32-17(8-19(35)36)18(34)11-41-22-20(29)14(27)7-15(28)21(22)30/h1-4,7,12,17H,5-6,8-11H2,(H,31,38)(H,32,37)(H,35,36)/t12-,17?/m1/s1
• InChIKey: AWDMPBVTRDWWFZ-MTATWXBHSA-N
• XLogP: 1.92
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.91
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480267) is 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)CC(NC(=O)[C@H]1COCCN(C(=O)C(=O)Nc2ccccc2Cl)C1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is AWDMPBVTRDWWFZ-MTATWXBHSA-N. The full InChI is InChI=1S/C25H22ClF4N3O8/c26-13-3-1-2-4-16(13)31-24(38)25(39)33-5-6-40-10-12(9-33)23(37)32-17(8-19(35)36)18(34)11-41-22-20(29)14(27)7-15(28)21(22)30/h1-4,7,12,17H,5-6,8-11H2,(H,31,38)(H,32,37)(H,35,36)/t12-,17?/m1/s1.

What are the key properties of 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 603.91 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).