(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide

C31H39N3O3 — CID 11598556

About (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide (PubChem CID 11598556) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide
• PubChem CID: 11598556
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide
• SMILES: C=CCN1C(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NC(C)C)c2ccccc2)C(=O)[C@H]1C1Cc2ccccc2C1
• InChI: InChI=1S/C31H39N3O3/c1-6-16-33-28(25-18-23-14-10-11-15-24(23)19-25)31(37)34(26(30(33)36)17-20(2)3)27(29(35)32-21(4)5)22-12-8-7-9-13-22/h6-15,20-21,25-28H,1,16-19H2,2-5H3,(H,32,35)/t26-,27-,28-/m1/s1
• InChIKey: BCIHGEOQOWIYMY-JCYYIGJDSA-N
• XLogP: 4.31
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide?

The IUPAC name of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide (CID 11598556) is (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide.

What is the SMILES notation for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide?

The canonical SMILES for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide is C=CCN1C(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NC(C)C)c2ccccc2)C(=O)[C@H]1C1Cc2ccccc2C1.

What is the InChIKey of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide?

The InChIKey is BCIHGEOQOWIYMY-JCYYIGJDSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-6-16-33-28(25-18-23-14-10-11-15-24(23)19-25)31(37)34(26(30(33)36)17-20(2)3)27(29(35)32-21(4)5)22-12-8-7-9-13-22/h6-15,20-21,25-28H,1,16-19H2,2-5H3,(H,32,35)/t26-,27-,28-/m1/s1.

What are the key properties of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide?

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide has a molecular weight of 501.67 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 11598556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).