(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid

C27H29ClN8O5 — CID 156741990

About (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid

(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid (PubChem CID 156741990) has the molecular formula C27H29ClN8O5 and a molecular weight of 581.03 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid
• PubChem CID: 156741990
• Molecular Formula: C27H29ClN8O5
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.19
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid
• SMILES: CC(C)N1CCN(c2ccc(C[C@@H](C(=O)O)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)C(=O)C1
• InChI: InChI=1S/C27H29ClN8O5/c1-17(2)32-9-10-33(24(37)15-32)20-6-3-18(4-7-20)13-23(27(40)41)35-12-11-34(25(38)26(35)39)22-14-19(28)5-8-21(22)36-16-29-30-31-36/h3-8,14,16-17,23H,9-13,15H2,1-2H3,(H,40,41)/t23-/m0/s1
• InChIKey: NUKHCGLWZKFIRR-QHCPKHFHSA-N
• XLogP: 1.24
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid (CID 156741990) is (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid is CC(C)N1CCN(c2ccc(C[C@@H](C(=O)O)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)C(=O)C1.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid?

The InChIKey is NUKHCGLWZKFIRR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN8O5/c1-17(2)32-9-10-33(24(37)15-32)20-6-3-18(4-7-20)13-23(27(40)41)35-12-11-34(25(38)26(35)39)22-14-19(28)5-8-21(22)36-16-29-30-31-36/h3-8,14,16-17,23H,9-13,15H2,1-2H3,(H,40,41)/t23-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid?

(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 581.03 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 156741990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).