tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate

C33H39ClN8O6 — CID 156742043

About tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate

tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate (PubChem CID 156742043) has the molecular formula C33H39ClN8O6 and a molecular weight of 679.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate
• PubChem CID: 156742043
• Molecular Formula: C33H39ClN8O6
• Molecular Weight: 679.18 g/mol
• Exact Mass: 678.27
• IUPAC Name: tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(N2CCN(C3CCCOC3)CC2=O)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O
• InChI: InChI=1S/C33H39ClN8O6/c1-33(2,3)48-32(46)28(17-22-6-9-24(10-7-22)39-13-12-38(19-29(39)43)25-5-4-16-47-20-25)41-15-14-40(30(44)31(41)45)27-18-23(34)8-11-26(27)42-21-35-36-37-42/h6-11,18,21,25,28H,4-5,12-17,19-20H2,1-3H3/t25?,28-/m0/s1
• InChIKey: MBVWTTIFTIHLBD-NMXAJACMSA-N
• XLogP: 2.27
• TPSA: 143.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.18
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate (CID 156742043) is tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(N2CCN(C3CCCOC3)CC2=O)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O.

What is the InChIKey of tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The InChIKey is MBVWTTIFTIHLBD-NMXAJACMSA-N. The full InChI is InChI=1S/C33H39ClN8O6/c1-33(2,3)48-32(46)28(17-22-6-9-24(10-7-22)39-13-12-38(19-29(39)43)25-5-4-16-47-20-25)41-15-14-40(30(44)31(41)45)27-18-23(34)8-11-26(27)42-21-35-36-37-42/h6-11,18,21,25,28H,4-5,12-17,19-20H2,1-3H3/t25?,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate?

tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate has a molecular weight of 679.18 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl]propanoate is sourced from PubChem (CID 156742043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).