[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate

C32H39N3O4 — CID 54364595

About [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate

[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate (PubChem CID 54364595) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate.

Molecular Properties

• Compound Name: [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate
• PubChem CID: 54364595
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate
• SMILES: CC(Cc1c[nH]c2ccccc12)(OC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C32H39N3O4/c1-32(17-25-18-33-28-10-6-5-9-27(25)28,30(37)34-26(19-36)16-20-7-3-2-4-8-20)39-31(38)35-29-23-12-21-11-22(14-23)15-24(29)13-21/h2-10,18,21-24,26,29,33,36H,11-17,19H2,1H3,(H,34,37)(H,35,38)
• InChIKey: UOWUNEPPUCIWKX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate?

The IUPAC name of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate (CID 54364595) is [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate.

What is the SMILES notation for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate?

The canonical SMILES for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate is CC(Cc1c[nH]c2ccccc12)(OC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate?

The InChIKey is UOWUNEPPUCIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-32(17-25-18-33-28-10-6-5-9-27(25)28,30(37)34-26(19-36)16-20-7-3-2-4-8-20)39-31(38)35-29-23-12-21-11-22(14-23)15-24(29)13-21/h2-10,18,21-24,26,29,33,36H,11-17,19H2,1H3,(H,34,37)(H,35,38).

What are the key properties of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate?

[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate has a molecular weight of 529.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate is sourced from PubChem (CID 54364595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).