(3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C30H32F4N2O8 — CID 159728870

About (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 159728870) has the molecular formula C30H32F4N2O8 and a molecular weight of 624.58 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 159728870
• Molecular Formula: C30H32F4N2O8
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.21
• IUPAC Name: (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)(C)c1ccccc1CC(=O)C(=O)N1CCCO[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
• InChI: InChI=1S/C30H32F4N2O8/c1-30(2,3)17-8-5-4-7-16(17)11-21(37)29(42)36-9-6-10-43-23(14-36)28(41)35-20(13-24(39)40)22(38)15-44-27-25(33)18(31)12-19(32)26(27)34/h4-5,7-8,12,20,23H,6,9-11,13-15H2,1-3H3,(H,35,41)(H,39,40)/t20-,23+/m0/s1
• InChIKey: NAZGEGBSDOGJOX-NZQKXSOJSA-N
• XLogP: 2.88
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
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 (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 159728870) is (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccccc1CC(=O)C(=O)N1CCCO[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.

What is the InChIKey of (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is NAZGEGBSDOGJOX-NZQKXSOJSA-N. The full InChI is InChI=1S/C30H32F4N2O8/c1-30(2,3)17-8-5-4-7-16(17)11-21(37)29(42)36-9-6-10-43-23(14-36)28(41)35-20(13-24(39)40)22(38)15-44-27-25(33)18(31)12-19(32)26(27)34/h4-5,7-8,12,20,23H,6,9-11,13-15H2,1-3H3,(H,35,41)(H,39,40)/t20-,23+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 624.58 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 159728870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).