(2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

C27H24BrN3O5 — CID 1246802

About (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

(2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (PubChem CID 1246802) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
• PubChem CID: 1246802
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccc(CCBr)cc1
• InChI: InChI=1S/C27H24BrN3O5/c1-17(20-10-6-18(7-11-20)14-15-28)29-25(32)24(16-19-8-12-21(13-9-19)31(35)36)30-26(33)22-4-2-3-5-23(22)27(30)34/h2-13,17,24H,14-16H2,1H3,(H,29,32)/t17-,24+/m1/s1
• InChIKey: PMNOEDMNIDHMOB-OSPHWJPCSA-N
• XLogP: 4.62
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The IUPAC name of (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (CID 1246802) is (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The canonical SMILES for (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccc(CCBr)cc1.

What is the InChIKey of (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

The InChIKey is PMNOEDMNIDHMOB-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c1-17(20-10-6-18(7-11-20)14-15-28)29-25(32)24(16-19-8-12-21(13-9-19)31(35)36)30-26(33)22-4-2-3-5-23(22)27(30)34/h2-13,17,24H,14-16H2,1H3,(H,29,32)/t17-,24+/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?

(2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide has a molecular weight of 550.41 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 1246802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).