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

C30H36N4O4 — CID 67840147

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

2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 67840147) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• PubChem CID: 67840147
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(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]c2ccccc12)C(=O)[C@@H]1[C@H](CC(=O)O)c2ccccc2C12CCNCC2
• InChI: InChI=1S/C30H36N4O4/c1-29(2,31)28(38)34-24(15-18-17-33-23-10-6-4-7-19(18)23)27(37)26-21(16-25(35)36)20-8-3-5-9-22(20)30(26)11-13-32-14-12-30/h3-10,17,21,24,26,32-33H,11-16,31H2,1-2H3,(H,34,38)(H,35,36)/t21-,24-,26+/m1/s1
• InChIKey: UUJPGBGCKNOZEI-QQSVUBKYSA-N
• XLogP: 3.01
• TPSA: 137.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (CID 67840147) is 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

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

The canonical SMILES for 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(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]c2ccccc12)C(=O)[C@@H]1[C@H](CC(=O)O)c2ccccc2C12CCNCC2.

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

The InChIKey is UUJPGBGCKNOZEI-QQSVUBKYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-29(2,31)28(38)34-24(15-18-17-33-23-10-6-4-7-19(18)23)27(37)26-21(16-25(35)36)20-8-3-5-9-22(20)30(26)11-13-32-14-12-30/h3-10,17,21,24,26,32-33H,11-16,31H2,1-2H3,(H,34,38)(H,35,36)/t21-,24-,26+/m1/s1.

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

2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 516.64 g/mol, XLogP of 3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 67840147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).