(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C32H40BrN3O4S — CID 125104683

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125104683) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125104683
• Molecular Formula: C32H40BrN3O4S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CC(C)c1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H40BrN3O4S/c1-23(2)27-14-10-11-15-28(27)36(41(6,39)40)22-30(37)35(21-25-16-18-26(33)19-17-25)29(31(38)34-32(3,4)5)20-24-12-8-7-9-13-24/h7-19,23,29H,20-22H2,1-6H3,(H,34,38)/t29-/m1/s1
• InChIKey: YKCNDGRLEFCIOH-GDLZYMKVSA-N
• XLogP: 5.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125104683) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)c1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is YKCNDGRLEFCIOH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-23(2)27-14-10-11-15-28(27)36(41(6,39)40)22-30(37)35(21-25-16-18-26(33)19-17-25)29(31(38)34-32(3,4)5)20-24-12-8-7-9-13-24/h7-19,23,29H,20-22H2,1-6H3,(H,34,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 642.66 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125104683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).