[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C28H35N5O9 — CID 156509792

About [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 156509792) has the molecular formula C28H35N5O9 and a molecular weight of 585.61 g/mol. Its IUPAC name is [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 156509792
• Molecular Formula: C28H35N5O9
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.24
• IUPAC Name: [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)C(NC(=O)CCCCCNC=O)C(=O)NCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H35N5O9/c1-19(2)26(32-24(35)6-4-3-5-15-29-18-34)27(37)30-16-25(36)31-21-9-7-20(8-10-21)17-41-28(38)42-23-13-11-22(12-14-23)33(39)40/h7-14,18-19,26H,3-6,15-17H2,1-2H3,(H,29,34)(H,30,37)(H,31,36)(H,32,35)
• InChIKey: PXRFLDOAILGTGU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 195.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 156509792) is [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)C(NC(=O)CCCCCNC=O)C(=O)NCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is PXRFLDOAILGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O9/c1-19(2)26(32-24(35)6-4-3-5-15-29-18-34)27(37)30-16-25(36)31-21-9-7-20(8-10-21)17-41-28(38)42-23-13-11-22(12-14-23)33(39)40/h7-14,18-19,26H,3-6,15-17H2,1-2H3,(H,29,34)(H,30,37)(H,31,36)(H,32,35).

What are the key properties of [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 585.61 g/mol, XLogP of 2.81, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 156509792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).