(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

C25H28BrN5O4 — CID 118709360

About (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (PubChem CID 118709360) has the molecular formula C25H28BrN5O4 and a molecular weight of 542.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
• PubChem CID: 118709360
• Molecular Formula: C25H28BrN5O4
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.13
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
• SMILES: CC(=O)N[C@H](Cc1c(C)[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C25H28BrN5O4/c1-14-18(17-9-6-10-19(26)23(17)29-14)12-21(30-15(2)32)25(35)31-20(24(34)28-13-22(27)33)11-16-7-4-3-5-8-16/h3-10,20-21,29H,11-13H2,1-2H3,(H2,27,33)(H,28,34)(H,30,32)(H,31,35)/t20-,21+/m0/s1
• InChIKey: QGCSAWSXJZZUJR-LEWJYISDSA-N
• XLogP: 1.62
• TPSA: 146.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (CID 118709360) is (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is CC(=O)N[C@H](Cc1c(C)[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The InChIKey is QGCSAWSXJZZUJR-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28BrN5O4/c1-14-18(17-9-6-10-19(26)23(17)29-14)12-21(30-15(2)32)25(35)31-20(24(34)28-13-22(27)33)11-16-7-4-3-5-8-16/h3-10,20-21,29H,11-13H2,1-2H3,(H2,27,33)(H,28,34)(H,30,32)(H,31,35)/t20-,21+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide has a molecular weight of 542.43 g/mol, XLogP of 1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 118709360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).