2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

C34H46N6O5S — CID 173062546

About 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 173062546) has the molecular formula C34H46N6O5S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
• PubChem CID: 173062546
• Molecular Formula: C34H46N6O5S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.33
• IUPAC Name: 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)Cc1c[nH]c2ccccc12)C(C)C
• InChI: InChI=1S/C34H46N6O5S/c1-5-21(4)29(35)33(44)40-30(20(2)3)34(45)39-28(19-46)32(43)38-27(15-22-11-7-6-8-12-22)31(42)37-24(18-41)16-23-17-36-26-14-10-9-13-25(23)26/h6-14,17-18,20-21,24,27-30,36,46H,5,15-16,19,35H2,1-4H3,(H,37,42)(H,38,43)(H,39,45)(H,40,44)
• InChIKey: LEABIBKTXYEEHB-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 175.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?

The IUPAC name of 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (CID 173062546) is 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?

The canonical SMILES for 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is CCC(C)C(N)C(=O)NC(C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)Cc1c[nH]c2ccccc12)C(C)C.

What is the InChIKey of 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?

The InChIKey is LEABIBKTXYEEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5S/c1-5-21(4)29(35)33(44)40-30(20(2)3)34(45)39-28(19-46)32(43)38-27(15-22-11-7-6-8-12-22)31(42)37-24(18-41)16-23-17-36-26-14-10-9-13-25(23)26/h6-14,17-18,20-21,24,27-30,36,46H,5,15-16,19,35H2,1-4H3,(H,37,42)(H,38,43)(H,39,45)(H,40,44).

What are the key properties of 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?

2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 650.85 g/mol, XLogP of 2.05, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 173062546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).