(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H37BrN4O7S — CID 100628542

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100628542) has the molecular formula C32H37BrN4O7S and a molecular weight of 701.64 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100628542
• Molecular Formula: C32H37BrN4O7S
• Molecular Weight: 701.64 g/mol
• Exact Mass: 700.16
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C32H37BrN4O7S/c1-44-30-17-16-27(37(40)41)20-28(30)36(45(2,42)43)22-31(38)35(21-24-12-9-13-25(33)18-24)29(19-23-10-5-3-6-11-23)32(39)34-26-14-7-4-8-15-26/h3,5-6,9-13,16-18,20,26,29H,4,7-8,14-15,19,21-22H2,1-2H3,(H,34,39)/t29-/m0/s1
• InChIKey: KVVGRKWQARFRTR-LJAQVGFWSA-N
• XLogP: 5.22
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100628542) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is KVVGRKWQARFRTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37BrN4O7S/c1-44-30-17-16-27(37(40)41)20-28(30)36(45(2,42)43)22-31(38)35(21-24-12-9-13-25(33)18-24)29(19-23-10-5-3-6-11-23)32(39)34-26-14-7-4-8-15-26/h3,5-6,9-13,16-18,20,26,29H,4,7-8,14-15,19,21-22H2,1-2H3,(H,34,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 701.64 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100628542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).