(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide

C33H32BrN3O3 — CID 100676216

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100676216) has the molecular formula C33H32BrN3O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100676216
• Molecular Formula: C33H32BrN3O3
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.16
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H32BrN3O3/c1-2-3-19-35-32(39)29(20-23-9-5-4-6-10-23)36(21-24-15-17-26(34)18-16-24)30(38)22-37-28-14-8-12-25-11-7-13-27(31(25)28)33(37)40/h4-18,29H,2-3,19-22H2,1H3,(H,35,39)/t29-/m1/s1
• InChIKey: NZTRXOPHGNZDSE-GDLZYMKVSA-N
• XLogP: 6.12
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100676216) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is NZTRXOPHGNZDSE-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H32BrN3O3/c1-2-3-19-35-32(39)29(20-23-9-5-4-6-10-23)36(21-24-15-17-26(34)18-16-24)30(38)22-37-28-14-8-12-25-11-7-13-27(31(25)28)33(37)40/h4-18,29H,2-3,19-22H2,1H3,(H,35,39)/t29-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 598.54 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100676216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).