phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate

C31H31ClN8O6 — CID 165044140

About phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate

phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate (PubChem CID 165044140) has the molecular formula C31H31ClN8O6 and a molecular weight of 647.09 g/mol. Its IUPAC name is phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate
• PubChem CID: 165044140
• Molecular Formula: C31H31ClN8O6
• Molecular Weight: 647.09 g/mol
• Exact Mass: 646.21
• IUPAC Name: phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate
• SMILES: CC(C)(C)ONC(=O)[C@H](Cc1ccc(NC(=O)Oc2ccccc2)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O
• InChI: InChI=1S/C31H31ClN8O6/c1-31(2,3)46-35-27(41)26(17-20-9-12-22(13-10-20)34-30(44)45-23-7-5-4-6-8-23)39-16-15-38(28(42)29(39)43)25-18-21(32)11-14-24(25)40-19-33-36-37-40/h4-14,18-19,26H,15-17H2,1-3H3,(H,34,44)(H,35,41)/t26-/m0/s1
• InChIKey: OPQJUUKVOZXGMD-SANMLTNESA-N
• XLogP: 3.56
• TPSA: 160.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.09
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate?

The IUPAC name of phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate (CID 165044140) is phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate?

The canonical SMILES for phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate is CC(C)(C)ONC(=O)[C@H](Cc1ccc(NC(=O)Oc2ccccc2)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O.

What is the InChIKey of phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate?

The InChIKey is OPQJUUKVOZXGMD-SANMLTNESA-N. The full InChI is InChI=1S/C31H31ClN8O6/c1-31(2,3)46-35-27(41)26(17-20-9-12-22(13-10-20)34-30(44)45-23-7-5-4-6-8-23)39-16-15-38(28(42)29(39)43)25-18-21(32)11-14-24(25)40-19-33-36-37-40/h4-14,18-19,26H,15-17H2,1-3H3,(H,34,44)(H,35,41)/t26-/m0/s1.

What are the key properties of phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate?

phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate has a molecular weight of 647.09 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]phenyl]carbamate is sourced from PubChem (CID 165044140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).