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

C33H48N4O6S — CID 21335250

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

N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 21335250) has the molecular formula C33H48N4O6S and a molecular weight of 628.84 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
• PubChem CID: 21335250
• Molecular Formula: C33H48N4O6S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.33
• IUPAC Name: N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)CNC1CC1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C33H48N4O6S/c1-5-24(4)17-33(40)37(35-32(39)20-34-27-11-12-27)29(18-25-9-7-6-8-10-25)30(38)22-36(21-23(2)3)44(41,42)28-13-14-31-26(19-28)15-16-43-31/h6-10,13-14,19,23-24,27,29-30,34,38H,5,11-12,15-18,20-22H2,1-4H3,(H,35,39)/t24-,29-,30+/m0/s1
• InChIKey: ZHBCWRNBRFKLJG-QZFRTWIZSA-N
• XLogP: 3.29
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 21335250) is N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

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

The canonical SMILES for N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)CNC1CC1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCO2.

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

The InChIKey is ZHBCWRNBRFKLJG-QZFRTWIZSA-N. The full InChI is InChI=1S/C33H48N4O6S/c1-5-24(4)17-33(40)37(35-32(39)20-34-27-11-12-27)29(18-25-9-7-6-8-10-25)30(38)22-36(21-23(2)3)44(41,42)28-13-14-31-26(19-28)15-16-43-31/h6-10,13-14,19,23-24,27,29-30,34,38H,5,11-12,15-18,20-22H2,1-4H3,(H,35,39)/t24-,29-,30+/m0/s1.

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

N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 628.84 g/mol, XLogP of 3.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 21335250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).