2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide

C33H35N5O4 — CID 58964762

About 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide

2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide (PubChem CID 58964762) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
• PubChem CID: 58964762
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
• SMILES: CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1C(C(=O)Nc1ccccc1O)c1ccc2c(cnn2C)c1
• InChI: InChI=1S/C33H35N5O4/c1-4-19(2)29-31(40)36-28(23-15-20-9-5-6-10-21(20)16-23)33(42)38(29)30(32(41)35-25-11-7-8-12-27(25)39)22-13-14-26-24(17-22)18-34-37(26)3/h5-14,17-19,23,28-30,39H,4,15-16H2,1-3H3,(H,35,41)(H,36,40)/t19-,28+,29+,30?/m0/s1
• InChIKey: YHLFENSWYKRSJA-ZFCZMYJFSA-N
• XLogP: 4.12
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?

The IUPAC name of 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide (CID 58964762) is 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide.

What is the SMILES notation for 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?

The canonical SMILES for 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide is CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1C(C(=O)Nc1ccccc1O)c1ccc2c(cnn2C)c1.

What is the InChIKey of 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?

The InChIKey is YHLFENSWYKRSJA-ZFCZMYJFSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-4-19(2)29-31(40)36-28(23-15-20-9-5-6-10-21(20)16-23)33(42)38(29)30(32(41)35-25-11-7-8-12-27(25)39)22-13-14-26-24(17-22)18-34-37(26)3/h5-14,17-19,23,28-30,39H,4,15-16H2,1-3H3,(H,35,41)(H,36,40)/t19-,28+,29+,30?/m0/s1.

What are the key properties of 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide?

2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide has a molecular weight of 565.67 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide is sourced from PubChem (CID 58964762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).