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

C37H38N4O6 — CID 167275436

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

(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 167275436) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 167275436
• Molecular Formula: C37H38N4O6
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.28
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C37H38N4O6/c1-21(2)16-31(39-22(3)42)36(45)41-32(17-23-8-12-27(43)13-9-23)35(44)40-26-11-15-30-34(19-26)47-33-18-25(38)10-14-29(33)37(30)28-7-5-4-6-24(28)20-46-37/h4-15,18-19,21,31-32,43H,16-17,20,38H2,1-3H3,(H,39,42)(H,40,44)(H,41,45)/t31-,32-,37?/m0/s1
• InChIKey: CYSMEOSNZWKLBC-OUVFUIRBSA-N
• XLogP: 5.12
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.12
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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 167275436) is (2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is CYSMEOSNZWKLBC-OUVFUIRBSA-N. The full InChI is InChI=1S/C37H38N4O6/c1-21(2)16-31(39-22(3)42)36(45)41-32(17-23-8-12-27(43)13-9-23)35(44)40-26-11-15-30-34(19-26)47-33-18-25(38)10-14-29(33)37(30)28-7-5-4-6-24(28)20-46-37/h4-15,18-19,21,31-32,43H,16-17,20,38H2,1-3H3,(H,39,42)(H,40,44)(H,41,45)/t31-,32-,37?/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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 634.73 g/mol, XLogP of 5.12, 9 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-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 167275436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).