(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid

C31H35ClN8O6 — CID 164957598

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

(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid (PubChem CID 164957598) has the molecular formula C31H35ClN8O6 and a molecular weight of 651.12 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
• PubChem CID: 164957598
• Molecular Formula: C31H35ClN8O6
• Molecular Weight: 651.12 g/mol
• Exact Mass: 650.24
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
• SMILES: COC1CCC(N2CCN(c3ccc(C[C@@H](C(=O)O)N4CCN(c5cc(Cl)ccc5-n5cnnn5)C(=O)C4=O)cc3)C(=O)C2)CC1
• InChI: InChI=1S/C31H35ClN8O6/c1-46-24-9-7-22(8-10-24)36-12-13-37(28(41)18-36)23-5-2-20(3-6-23)16-27(31(44)45)39-15-14-38(29(42)30(39)43)26-17-21(32)4-11-25(26)40-19-33-34-35-40/h2-6,11,17,19,22,24,27H,7-10,12-16,18H2,1H3,(H,44,45)/t22?,24?,27-/m0/s1
• InChIKey: BJROGYBLZHRIGU-FRSAAGAISA-N
• XLogP: 1.79
• TPSA: 154.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid (CID 164957598) is (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid is COC1CCC(N2CCN(c3ccc(C[C@@H](C(=O)O)N4CCN(c5cc(Cl)ccc5-n5cnnn5)C(=O)C4=O)cc3)C(=O)C2)CC1.

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

The InChIKey is BJROGYBLZHRIGU-FRSAAGAISA-N. The full InChI is InChI=1S/C31H35ClN8O6/c1-46-24-9-7-22(8-10-24)36-12-13-37(28(41)18-36)23-5-2-20(3-6-23)16-27(31(44)45)39-15-14-38(29(42)30(39)43)26-17-21(32)4-11-25(26)40-19-33-34-35-40/h2-6,11,17,19,22,24,27H,7-10,12-16,18H2,1H3,(H,44,45)/t22?,24?,27-/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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid?

(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid has a molecular weight of 651.12 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 164957598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).