2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid

C29H34N4O4 — CID 22867269

About 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid

2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid (PubChem CID 22867269) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid
• PubChem CID: 22867269
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)C1C(C(=O)O)c2ccccc2C12CCNCC2
• InChI: InChI=1S/C29H34N4O4/c1-28(2,30)27(37)33-22(15-17-16-32-21-10-6-4-7-18(17)21)25(34)24-23(26(35)36)19-8-3-5-9-20(19)29(24)11-13-31-14-12-29/h3-10,16,22-24,31-32H,11-15,30H2,1-2H3,(H,33,37)(H,35,36)/t22-,23?,24?/m1/s1
• InChIKey: WMZPRHHUGDIHKB-ZKMFCFPVSA-N
• XLogP: 2.62
• TPSA: 137.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid?

The IUPAC name of 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid (CID 22867269) is 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid.

What is the SMILES notation for 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid?

The canonical SMILES for 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)C1C(C(=O)O)c2ccccc2C12CCNCC2.

What is the InChIKey of 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid?

The InChIKey is WMZPRHHUGDIHKB-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-28(2,30)27(37)33-22(15-17-16-32-21-10-6-4-7-18(17)21)25(34)24-23(26(35)36)19-8-3-5-9-20(19)29(24)11-13-31-14-12-29/h3-10,16,22-24,31-32H,11-15,30H2,1-2H3,(H,33,37)(H,35,36)/t22-,23?,24?/m1/s1.

What are the key properties of 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid?

2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid is sourced from PubChem (CID 22867269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).