(2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide

C31H36N4O3S — CID 71248167

About (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide

(2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide (PubChem CID 71248167) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide
• PubChem CID: 71248167
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide
• SMILES: CC(C)C[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(-c2ccccn2)s1
• InChI: InChI=1S/C31H36N4O3S/c1-18(2)15-24-29(36)34-27(22-16-20-9-5-6-10-21(20)17-22)31(38)35(24)28(30(37)33-19(3)4)26-13-12-25(39-26)23-11-7-8-14-32-23/h5-14,18-19,22,24,27-28H,15-17H2,1-4H3,(H,33,37)(H,34,36)/t24-,27?,28-/m1/s1
• InChIKey: XFJRAGJJTVADJE-KPEOJYHJSA-N
• XLogP: 4.53
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The IUPAC name of (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide (CID 71248167) is (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide.

What is the SMILES notation for (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The canonical SMILES for (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide is CC(C)C[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(-c2ccccn2)s1.

What is the InChIKey of (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The InChIKey is XFJRAGJJTVADJE-KPEOJYHJSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-18(2)15-24-29(36)34-27(22-16-20-9-5-6-10-21(20)17-22)31(38)35(24)28(30(37)33-19(3)4)26-13-12-25(39-26)23-11-7-8-14-32-23/h5-14,18-19,22,24,27-28H,15-17H2,1-4H3,(H,33,37)(H,34,36)/t24-,27?,28-/m1/s1.

What are the key properties of (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

(2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide has a molecular weight of 544.72 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-(5-pyridin-2-ylthiophen-2-yl)acetamide is sourced from PubChem (CID 71248167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).