2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide

C28H38N4O5S2 — CID 70318787

About 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide

2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 70318787) has the molecular formula C28H38N4O5S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 70318787
• Molecular Formula: C28H38N4O5S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(C)C
• InChI: InChI=1S/C28H38N4O5S2/c1-18(2)15-32(39(36,37)22-11-12-23-26(14-22)38-17-29-23)16-25(34)24(13-21-9-7-6-8-10-21)31-28(35)27(19(3)4)30-20(5)33/h6-12,14,17-19,24-25,27,34H,13,15-16H2,1-5H3,(H,30,33)(H,31,35)
• InChIKey: DALVSHGZPWVICD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (CID 70318787) is 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide is CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(C)C.

What is the InChIKey of 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is DALVSHGZPWVICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S2/c1-18(2)15-32(39(36,37)22-11-12-23-26(14-22)38-17-29-23)16-25(34)24(13-21-9-7-6-8-10-21)31-28(35)27(19(3)4)30-20(5)33/h6-12,14,17-19,24-25,27,34H,13,15-16H2,1-5H3,(H,30,33)(H,31,35).

What are the key properties of 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?

2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 574.77 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 70318787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).