(2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide

C33H43N3O7S2 — CID 56985949

About (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide

(2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide (PubChem CID 56985949) has the molecular formula C33H43N3O7S2 and a molecular weight of 657.86 g/mol. Its IUPAC name is (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
• PubChem CID: 56985949
• Molecular Formula: C33H43N3O7S2
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.25
• IUPAC Name: (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
• SMILES: CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C33H43N3O7S2/c1-24(2)21-36(45(41,42)29-9-10-32-28(20-29)13-17-43-32)22-31(37)30(19-27-7-5-4-6-8-27)35-33(38)25(3)23-44(39,40)18-14-26-11-15-34-16-12-26/h4-12,15-16,20,24-25,30-31,37H,13-14,17-19,21-23H2,1-3H3,(H,35,38)/t25-,30?,31-/m1/s1
• InChIKey: LHQVQHFEJXKNNQ-ROFKOAFYSA-N
• XLogP: 3.05
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide?

The IUPAC name of (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide (CID 56985949) is (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide.

What is the SMILES notation for (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide?

The canonical SMILES for (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](C)CS(=O)(=O)CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)CCO2.

What is the InChIKey of (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide?

The InChIKey is LHQVQHFEJXKNNQ-ROFKOAFYSA-N. The full InChI is InChI=1S/C33H43N3O7S2/c1-24(2)21-36(45(41,42)29-9-10-32-28(20-29)13-17-43-32)22-31(37)30(19-27-7-5-4-6-8-27)35-33(38)25(3)23-44(39,40)18-14-26-11-15-34-16-12-26/h4-12,15-16,20,24-25,30-31,37H,13-14,17-19,21-23H2,1-3H3,(H,35,38)/t25-,30?,31-/m1/s1.

What are the key properties of (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide?

(2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide has a molecular weight of 657.86 g/mol, XLogP of 3.05, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide is sourced from PubChem (CID 56985949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).