2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

C33H36N6O3 — CID 11103730

About 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 11103730) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
• PubChem CID: 11103730
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C33H36N6O3/c1-33(2,34)32(42)37-28(17-22-19-35-26-14-8-6-12-24(22)26)31(41)39-29(38-30(40)16-21-10-4-3-5-11-21)18-23-20-36-27-15-9-7-13-25(23)27/h3-15,19-20,28-29,35-36H,16-18,34H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)/t28-,29-/m1/s1
• InChIKey: KPJXUJAKTAQSNR-FQLXRVMXSA-N
• XLogP: 3.46
• TPSA: 144.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 11103730) is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1.

What is the InChIKey of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The InChIKey is KPJXUJAKTAQSNR-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-33(2,34)32(42)37-28(17-22-19-35-26-14-8-6-12-24(22)26)31(41)39-29(38-30(40)16-21-10-4-3-5-11-21)18-23-20-36-27-15-9-7-13-25(23)27/h3-15,19-20,28-29,35-36H,16-18,34H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)/t28-,29-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 564.69 g/mol, XLogP of 3.46, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11103730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).