tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C30H29ClF4N4O7 — CID 170314803

About tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 170314803) has the molecular formula C30H29ClF4N4O7 and a molecular weight of 669.03 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 170314803
• Molecular Formula: C30H29ClF4N4O7
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.17
• IUPAC Name: tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
• InChI: InChI=1S/C30H29ClF4N4O7/c1-14(39-9-5-6-20(29(39)44)37-28(43)15-7-8-19(36)16(31)10-15)27(42)38-21(12-23(41)46-30(2,3)4)22(40)13-45-26-24(34)17(32)11-18(33)25(26)35/h5-11,14,21H,12-13,36H2,1-4H3,(H,37,43)(H,38,42)
• InChIKey: ULTLBDNTJRNDGX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 170314803) is tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.

What is the InChIKey of tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is ULTLBDNTJRNDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4N4O7/c1-14(39-9-5-6-20(29(39)44)37-28(43)15-7-8-19(36)16(31)10-15)27(42)38-21(12-23(41)46-30(2,3)4)22(40)13-45-26-24(34)17(32)11-18(33)25(26)35/h5-11,14,21H,12-13,36H2,1-4H3,(H,37,43)(H,38,42).

What are the key properties of tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 669.03 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 170314803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).