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

C34H40N4O5 — CID 167275508

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

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (PubChem CID 167275508) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
• PubChem CID: 167275508
• Molecular Formula: C34H40N4O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.30
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C34H40N4O5/c1-5-6-11-28(38-33(41)29(16-20(2)3)36-21(4)39)32(40)37-24-13-15-27-31(18-24)43-30-17-23(35)12-14-26(30)34(27)25-10-8-7-9-22(25)19-42-34/h7-10,12-15,17-18,20,28-29H,5-6,11,16,19,35H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t28-,29-,34?/m0/s1
• InChIKey: DFACNQKMQXZEHH-DQEQZOJSSA-N
• XLogP: 5.36
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (CID 167275508) is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.

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

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

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

The InChIKey is DFACNQKMQXZEHH-DQEQZOJSSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-5-6-11-28(38-33(41)29(16-20(2)3)36-21(4)39)32(40)37-24-13-15-27-31(18-24)43-30-17-23(35)12-14-26(30)34(27)25-10-8-7-9-22(25)19-42-34/h7-10,12-15,17-18,20,28-29H,5-6,11,16,19,35H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t28-,29-,34?/m0/s1.

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

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide has a molecular weight of 584.72 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide is sourced from PubChem (CID 167275508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).