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

C29H31F4N3O7 — CID 138480119

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

(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480119) has the molecular formula C29H31F4N3O7 and a molecular weight of 609.57 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480119
• Molecular Formula: C29H31F4N3O7
• Molecular Weight: 609.57 g/mol
• Exact Mass: 609.21
• IUPAC Name: (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)(C)c1ccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)cc1
• InChI: InChI=1S/C29H31F4N3O7/c1-29(2,3)16-4-6-17(7-5-16)34-27(41)28(42)36-10-8-15(9-11-36)26(40)35-20(13-22(38)39)21(37)14-43-25-23(32)18(30)12-19(31)24(25)33/h4-7,12,15,20H,8-11,13-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t20-/m0/s1
• InChIKey: AIYDSGGRIOBAIW-FQEVSTJZSA-N
• XLogP: 3.33
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	3.33
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 (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480119) is (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)cc1.

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

The InChIKey is AIYDSGGRIOBAIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31F4N3O7/c1-29(2,3)16-4-6-17(7-5-16)34-27(41)28(42)36-10-8-15(9-11-36)26(40)35-20(13-22(38)39)21(37)14-43-25-23(32)18(30)12-19(31)24(25)33/h4-7,12,15,20H,8-11,13-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t20-/m0/s1.

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

(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 609.57 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).