2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C31H33F4N3O6 — CID 138617064

About 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138617064) has the molecular formula C31H33F4N3O6 and a molecular weight of 619.61 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 138617064
• Molecular Formula: C31H33F4N3O6
• Molecular Weight: 619.61 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2C)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C31H33F4N3O6/c1-17(2)15-43-26(40)14-22(25(39)16-44-29-27(34)20(32)13-21(33)28(29)35)36-30(41)18-8-10-38(11-9-18)31(42)24-12-19-6-4-5-7-23(19)37(24)3/h4-7,12-13,17-18,22H,8-11,14-16H2,1-3H3,(H,36,41)/t22-/m0/s1
• InChIKey: AGHXWMFVQXJAPV-QFIPXVFZSA-N
• XLogP: 4.31
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138617064) is 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

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

The canonical SMILES for 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2C)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is AGHXWMFVQXJAPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33F4N3O6/c1-17(2)15-43-26(40)14-22(25(39)16-44-29-27(34)20(32)13-21(33)28(29)35)36-30(41)18-8-10-38(11-9-18)31(42)24-12-19-6-4-5-7-23(19)37(24)3/h4-7,12-13,17-18,22H,8-11,14-16H2,1-3H3,(H,36,41)/t22-/m0/s1.

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

2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 619.61 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-3-[[1-(1-methylindole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138617064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).