(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H33BrN4O6S — CID 100525702

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100525702) has the molecular formula C30H33BrN4O6S and a molecular weight of 657.59 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100525702
• Molecular Formula: C30H33BrN4O6S
• Molecular Weight: 657.59 g/mol
• Exact Mass: 656.13
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H33BrN4O6S/c1-42(40,41)34(26-12-7-13-27(19-26)35(38)39)21-29(36)33(20-23-14-16-24(31)17-15-23)28(18-22-8-3-2-4-9-22)30(37)32-25-10-5-6-11-25/h2-4,7-9,12-17,19,25,28H,5-6,10-11,18,20-21H2,1H3,(H,32,37)/t28-/m0/s1
• InChIKey: TYVBJPFXKUZGFA-NDEPHWFRSA-N
• XLogP: 4.82
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100525702) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is TYVBJPFXKUZGFA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33BrN4O6S/c1-42(40,41)34(26-12-7-13-27(19-26)35(38)39)21-29(36)33(20-23-14-16-24(31)17-15-23)28(18-22-8-3-2-4-9-22)30(37)32-25-10-5-6-11-25/h2-4,7-9,12-17,19,25,28H,5-6,10-11,18,20-21H2,1H3,(H,32,37)/t28-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 657.59 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100525702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).