(2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide

C33H38N4O6S — CID 167275460

About (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide (PubChem CID 167275460) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
• PubChem CID: 167275460
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CO)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C33H38N4O6S/c1-19(2)14-27(36-30(39)17-38)32(41)37-26(12-13-44-3)31(40)35-22-9-11-25-29(16-22)43-28-15-21(34)8-10-24(28)33(25)23-7-5-4-6-20(23)18-42-33/h4-11,15-16,19,26-27,38H,12-14,17-18,34H2,1-3H3,(H,35,40)(H,36,39)(H,37,41)/t26-,27-,33?/m0/s1
• InChIKey: BPNZHZGQSHYYRU-MCYRVCNVSA-N
• XLogP: 3.90
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide (CID 167275460) is (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CO)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.

What is the InChIKey of (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?

The InChIKey is BPNZHZGQSHYYRU-MCYRVCNVSA-N. The full InChI is InChI=1S/C33H38N4O6S/c1-19(2)14-27(36-30(39)17-38)32(41)37-26(12-13-44-3)31(40)35-22-9-11-25-29(16-22)43-28-15-21(34)8-10-24(28)33(25)23-7-5-4-6-20(23)18-42-33/h4-11,15-16,19,26-27,38H,12-14,17-18,34H2,1-3H3,(H,35,40)(H,36,39)(H,37,41)/t26-,27-,33?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide has a molecular weight of 618.76 g/mol, XLogP of 3.90, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide is sourced from PubChem (CID 167275460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).