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

C28H32F4N2O6 — CID 138480341

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

(3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480341) has the molecular formula C28H32F4N2O6 and a molecular weight of 568.56 g/mol. Its IUPAC name is (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480341
• Molecular Formula: C28H32F4N2O6
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.22
• IUPAC Name: (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C28H32F4N2O6/c29-18-8-19(30)24(32)25(23(18)31)40-13-21(35)20(9-22(36)37)33-26(38)17-1-3-34(4-2-17)27(39)28-10-14-5-15(11-28)7-16(6-14)12-28/h8,14-17,20H,1-7,9-13H2,(H,33,38)(H,36,37)/t14?,15?,16?,20-,28?/m0/s1
• InChIKey: ZAKZNGHTCDPMKI-XVWUWYCTSA-N
• XLogP: 3.61
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480341) is (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is ZAKZNGHTCDPMKI-XVWUWYCTSA-N. The full InChI is InChI=1S/C28H32F4N2O6/c29-18-8-19(30)24(32)25(23(18)31)40-13-21(35)20(9-22(36)37)33-26(38)17-1-3-34(4-2-17)27(39)28-10-14-5-15(11-28)7-16(6-14)12-28/h8,14-17,20H,1-7,9-13H2,(H,33,38)(H,36,37)/t14?,15?,16?,20-,28?/m0/s1.

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

(3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 568.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(adamantane-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).