2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

C34H42N4O5S2 — CID 10312487

About 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 10312487) has the molecular formula C34H42N4O5S2 and a molecular weight of 650.87 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 10312487
• Molecular Formula: C34H42N4O5S2
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.26
• IUPAC Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: CNc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)cc2)s1
• InChI: InChI=1S/C34H42N4O5S2/c1-23(2)20-38(45(41,42)28-16-14-27(15-17-28)31-19-36-34(35-5)44-31)21-30(39)29(18-26-12-7-6-8-13-26)37-32(40)22-43-33-24(3)10-9-11-25(33)4/h6-17,19,23,29-30,39H,18,20-22H2,1-5H3,(H,35,36)(H,37,40)/t29-,30-/m0/s1
• InChIKey: POINXVWKHIFWQP-KYJUHHDHSA-N
• XLogP: 5.28
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 10312487) is 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is CNc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)cc2)s1.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is POINXVWKHIFWQP-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42N4O5S2/c1-23(2)20-38(45(41,42)28-16-14-27(15-17-28)31-19-36-34(35-5)44-31)21-30(39)29(18-26-12-7-6-8-13-26)37-32(40)22-43-33-24(3)10-9-11-25(33)4/h6-17,19,23,29-30,39H,18,20-22H2,1-5H3,(H,35,36)(H,37,40)/t29-,30-/m0/s1.

What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 650.87 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 10312487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).