(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide

C31H34N4O6 — CID 167275520

About (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 167275520) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 167275520
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C31H34N4O6/c1-17(2)12-25(33-18(3)37)29(38)35-26(15-36)30(39)34-21-9-11-24-28(14-21)41-27-13-20(32)8-10-23(27)31(24)22-7-5-4-6-19(22)16-40-31/h4-11,13-14,17,25-26,36H,12,15-16,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,31?/m0/s1
• InChIKey: HDQZZDGJNRTMIJ-WKEDTZOBSA-N
• XLogP: 3.16
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.16
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)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide (CID 167275520) is (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide.

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

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

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

The InChIKey is HDQZZDGJNRTMIJ-WKEDTZOBSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-17(2)12-25(33-18(3)37)29(38)35-26(15-36)30(39)34-21-9-11-24-28(14-21)41-27-13-20(32)8-10-23(27)31(24)22-7-5-4-6-19(22)16-40-31/h4-11,13-14,17,25-26,36H,12,15-16,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,31?/m0/s1.

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

(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 558.64 g/mol, XLogP of 3.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 167275520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).