2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

C30H35FN4O4 — CID 22867258

About 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 22867258) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• PubChem CID: 22867258
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)O)c1ccccc12
• InChI: InChI=1S/C30H35FN4O4/c1-29(2,32)28(39)34-25(13-19-17-33-24-8-7-20(31)15-22(19)24)27(38)35-11-9-30(10-12-35)16-18(14-26(36)37)21-5-3-4-6-23(21)30/h3-8,15,17-18,25,33H,9-14,16,32H2,1-2H3,(H,34,39)(H,36,37)/t18-,25-/m1/s1
• InChIKey: WFEHNOMKIYGOMM-IQGLISFBSA-N
• XLogP: 3.59
• TPSA: 128.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (CID 22867258) is 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)O)c1ccccc12.

What is the InChIKey of 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The InChIKey is WFEHNOMKIYGOMM-IQGLISFBSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-29(2,32)28(39)34-25(13-19-17-33-24-8-7-20(31)15-22(19)24)27(38)35-11-9-30(10-12-35)16-18(14-26(36)37)21-5-3-4-6-23(21)30/h3-8,15,17-18,25,33H,9-14,16,32H2,1-2H3,(H,34,39)(H,36,37)/t18-,25-/m1/s1.

What are the key properties of 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 534.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 22867258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).