(4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

C30H33F4N3O7 — CID 138617100

About (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

(4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 138617100) has the molecular formula C30H33F4N3O7 and a molecular weight of 623.60 g/mol. Its IUPAC name is (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• PubChem CID: 138617100
• Molecular Formula: C30H33F4N3O7
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.23
• IUPAC Name: (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• SMILES: CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
• InChI: InChI=1S/C30H33F4N3O7/c1-30(2,3)17-8-4-5-9-20(17)35-28(42)29(43)37-12-6-7-16(14-37)27(41)36-21(10-11-23(39)40)22(38)15-44-26-24(33)18(31)13-19(32)25(26)34/h4-5,8-9,13,16,21H,6-7,10-12,14-15H2,1-3H3,(H,35,42)(H,36,41)(H,39,40)/t16-,21-/m0/s1
• InChIKey: OOFVIFRCSQOHTG-KKSFZXQISA-N
• XLogP: 3.72
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	3.72
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 (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The IUPAC name of (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 138617100) is (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

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

The canonical SMILES for (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.

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

The InChIKey is OOFVIFRCSQOHTG-KKSFZXQISA-N. The full InChI is InChI=1S/C30H33F4N3O7/c1-30(2,3)17-8-4-5-9-20(17)35-28(42)29(43)37-12-6-7-16(14-37)27(41)36-21(10-11-23(39)40)22(38)15-44-26-24(33)18(31)13-19(32)25(26)34/h4-5,8-9,13,16,21H,6-7,10-12,14-15H2,1-3H3,(H,35,42)(H,36,41)(H,39,40)/t16-,21-/m0/s1.

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

(4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 623.60 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 138617100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).