(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

C26H36N4O6S2 — CID 59886309

About (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide

(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 59886309) has the molecular formula C26H36N4O6S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
• PubChem CID: 59886309
• Molecular Formula: C26H36N4O6S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CS(C)(=O)=O)S(=O)(=O)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C26H36N4O6S2/c1-18(2)14-30(38(35,36)21-10-11-22-23(13-21)28-17-27-22)15-25(31)24(12-20-8-6-5-7-9-20)29-26(32)19(3)16-37(4,33)34/h5-11,13,17-19,24-25,31H,12,14-16H2,1-4H3,(H,27,28)(H,29,32)/t19-,24+,25-/m1/s1
• InChIKey: PNZJUURPTLTANG-BTZRARBUSA-N
• XLogP: 1.98
• TPSA: 149.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 59886309) is (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CS(C)(=O)=O)S(=O)(=O)c1ccc2nc[nH]c2c1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

The InChIKey is PNZJUURPTLTANG-BTZRARBUSA-N. The full InChI is InChI=1S/C26H36N4O6S2/c1-18(2)14-30(38(35,36)21-10-11-22-23(13-21)28-17-27-22)15-25(31)24(12-20-8-6-5-7-9-20)29-26(32)19(3)16-37(4,33)34/h5-11,13,17-19,24-25,31H,12,14-16H2,1-4H3,(H,27,28)(H,29,32)/t19-,24+,25-/m1/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?

(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 564.73 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 59886309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).