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

C34H40N4O6 — CID 167275442

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

(2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide (PubChem CID 167275442) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide
• PubChem CID: 167275442
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CO)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C34H40N4O6/c1-4-5-10-27(38-33(42)28(15-20(2)3)37-31(40)18-39)32(41)36-23-12-14-26-30(17-23)44-29-16-22(35)11-13-25(29)34(26)24-9-7-6-8-21(24)19-43-34/h6-9,11-14,16-17,20,27-28,39H,4-5,10,15,18-19,35H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28-,34?/m0/s1
• InChIKey: WIFHVZWPANUXBQ-FKVRDRQSSA-N
• XLogP: 4.33
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide (CID 167275442) is (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide is CCCC[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-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide?

The InChIKey is WIFHVZWPANUXBQ-FKVRDRQSSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-4-5-10-27(38-33(42)28(15-20(2)3)37-31(40)18-39)32(41)36-23-12-14-26-30(17-23)44-29-16-22(35)11-13-25(29)34(26)24-9-7-6-8-21(24)19-43-34/h6-9,11-14,16-17,20,27-28,39H,4-5,10,15,18-19,35H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28-,34?/m0/s1.

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

(2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide has a molecular weight of 600.72 g/mol, XLogP of 4.33, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide is sourced from PubChem (CID 167275442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).