tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C30H37F4N3O7 — CID 138108803

About tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138108803) has the molecular formula C30H37F4N3O7 and a molecular weight of 627.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 138108803
• Molecular Formula: C30H37F4N3O7
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.26
• IUPAC Name: tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)C(O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C30H37F4N3O7/c1-15(35-27(41)28(42)36-19-11-9-8-10-16(19)29(2,3)4)26(40)37-20(13-22(39)44-30(5,6)7)21(38)14-43-25-23(33)17(31)12-18(32)24(25)34/h8-12,15,20-21,38H,13-14H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)
• InChIKey: MNIKXVCJWUBHQR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138108803) is tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)C(O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is MNIKXVCJWUBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N3O7/c1-15(35-27(41)28(42)36-19-11-9-8-10-16(19)29(2,3)4)26(40)37-20(13-22(39)44-30(5,6)7)21(38)14-43-25-23(33)17(31)12-18(32)24(25)34/h8-12,15,20-21,38H,13-14H2,1-7H3,(H,35,41)(H,36,42)(H,37,40).

What are the key properties of tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 627.63 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138108803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).