[1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate

C33H47N3O4 — CID 67828397

About [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate

[1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate (PubChem CID 67828397) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate.

Molecular Properties

• Compound Name: [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate
• PubChem CID: 67828397
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate
• SMILES: CCCCCCCCC(C)NC(=O)OC(C)(Cc1c[nH]c2ccccc12)C(=O)NC(CCO)Cc1ccccc1
• InChI: InChI=1S/C33H47N3O4/c1-4-5-6-7-8-10-15-25(2)35-32(39)40-33(3,23-27-24-34-30-19-14-13-18-29(27)30)31(38)36-28(20-21-37)22-26-16-11-9-12-17-26/h9,11-14,16-19,24-25,28,34,37H,4-8,10,15,20-23H2,1-3H3,(H,35,39)(H,36,38)
• InChIKey: JALALPOVBIHCRL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate?

The IUPAC name of [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate (CID 67828397) is [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate.

What is the SMILES notation for [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate?

The canonical SMILES for [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate is CCCCCCCCC(C)NC(=O)OC(C)(Cc1c[nH]c2ccccc12)C(=O)NC(CCO)Cc1ccccc1.

What is the InChIKey of [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate?

The InChIKey is JALALPOVBIHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-4-5-6-7-8-10-15-25(2)35-32(39)40-33(3,23-27-24-34-30-19-14-13-18-29(27)30)31(38)36-28(20-21-37)22-26-16-11-9-12-17-26/h9,11-14,16-19,24-25,28,34,37H,4-8,10,15,20-23H2,1-3H3,(H,35,39)(H,36,38).

What are the key properties of [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate?

[1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate has a molecular weight of 549.76 g/mol, XLogP of 6.44, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate is sourced from PubChem (CID 67828397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).