3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H29F4N3O7 — CID 145399512

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

3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 145399512) has the molecular formula C25H29F4N3O7 and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 145399512
• Molecular Formula: C25H29F4N3O7
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.19
• IUPAC Name: 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)CC(NC(=O)C1CCN(C(=O)C(=O)NCC2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H29F4N3O7/c26-15-9-16(27)21(29)22(20(15)28)39-12-18(33)17(10-19(34)35)31-23(36)14-5-7-32(8-6-14)25(38)24(37)30-11-13-3-1-2-4-13/h9,13-14,17H,1-8,10-12H2,(H,30,37)(H,31,36)(H,34,35)
• InChIKey: VHJGHGDGZFKVQB-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	1.70
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 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 145399512) is 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)CC(NC(=O)C1CCN(C(=O)C(=O)NCC2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is VHJGHGDGZFKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O7/c26-15-9-16(27)21(29)22(20(15)28)39-12-18(33)17(10-19(34)35)31-23(36)14-5-7-32(8-6-14)25(38)24(37)30-11-13-3-1-2-4-13/h9,13-14,17H,1-8,10-12H2,(H,30,37)(H,31,36)(H,34,35).

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

3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 559.51 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 145399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).