N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

C33H50N4O7S — CID 21335207

About N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 21335207) has the molecular formula C33H50N4O7S and a molecular weight of 646.85 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
• PubChem CID: 21335207
• Molecular Formula: C33H50N4O7S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.34
• IUPAC Name: N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)CNCCOC)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C33H50N4O7S/c1-6-25(4)18-33(40)37(35-32(39)21-34-15-17-43-5)29(19-26-10-8-7-9-11-26)30(38)23-36(22-24(2)3)45(41,42)28-12-13-31-27(20-28)14-16-44-31/h7-13,20,24-25,29-30,34,38H,6,14-19,21-23H2,1-5H3,(H,35,39)/t25-,29-,30+/m0/s1
• InChIKey: PAALDGYYQJSGSO-JPHFWNGBSA-N
• XLogP: 2.77
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?

The IUPAC name of N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 21335207) is N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

What is the SMILES notation for N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?

The canonical SMILES for N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)CNCCOC)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCO2.

What is the InChIKey of N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?

The InChIKey is PAALDGYYQJSGSO-JPHFWNGBSA-N. The full InChI is InChI=1S/C33H50N4O7S/c1-6-25(4)18-33(40)37(35-32(39)21-34-15-17-43-5)29(19-26-10-8-7-9-11-26)30(38)23-36(22-24(2)3)45(41,42)28-12-13-31-27(20-28)14-16-44-31/h7-13,20,24-25,29-30,34,38H,6,14-19,21-23H2,1-5H3,(H,35,39)/t25-,29-,30+/m0/s1.

What are the key properties of N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?

N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 646.85 g/mol, XLogP of 2.77, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-hydroxy-3-[[[2-(2-methoxyethylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 21335207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).