(3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H21F4N3O6S — CID 151664417

About (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 151664417) has the molecular formula C22H21F4N3O6S and a molecular weight of 531.48 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 151664417
• Molecular Formula: C22H21F4N3O6S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.11
• IUPAC Name: (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CN1CCN(Cc2cccs2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C22H21F4N3O6S/c23-13-6-14(24)21(26)22(20(13)25)35-11-16(30)15(7-19(33)34)27-17(31)9-28-3-4-29(18(32)10-28)8-12-2-1-5-36-12/h1-2,5-6,15H,3-4,7-11H2,(H,27,31)(H,33,34)/t15-/m0/s1
• InChIKey: QXFAXGMTQGHGIF-HNNXBMFYSA-N
• XLogP: 1.56
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 151664417) is (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)CN1CCN(Cc2cccs2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is QXFAXGMTQGHGIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F4N3O6S/c23-13-6-14(24)21(26)22(20(13)25)35-11-16(30)15(7-19(33)34)27-17(31)9-28-3-4-29(18(32)10-28)8-12-2-1-5-36-12/h1-2,5-6,15H,3-4,7-11H2,(H,27,31)(H,33,34)/t15-/m0/s1.

What are the key properties of (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 531.48 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-oxo-3-[[2-[3-oxo-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 151664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).