[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C31H33N5O10 — CID 121383882

About [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 121383882) has the molecular formula C31H33N5O10 and a molecular weight of 635.63 g/mol. Its IUPAC name is [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 121383882
• Molecular Formula: C31H33N5O10
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.22
• IUPAC Name: [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: O=C(CNC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C31H33N5O10/c37-25(34-22-7-5-21(6-8-22)20-45-30(42)46-24-11-9-23(10-12-24)36(43)44)19-33-29(41)31(15-4-16-31)28(40)32-17-2-1-3-18-35-26(38)13-14-27(35)39/h5-14H,1-4,15-20H2,(H,32,40)(H,33,41)(H,34,37)
• InChIKey: ZDPPJIUSKUHDDD-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 203.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 121383882) is [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is O=C(CNC(=O)C1(C(=O)NCCCCCN2C(=O)C=CC2=O)CCC1)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is ZDPPJIUSKUHDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O10/c37-25(34-22-7-5-21(6-8-22)20-45-30(42)46-24-11-9-23(10-12-24)36(43)44)19-33-29(41)31(15-4-16-31)28(40)32-17-2-1-3-18-35-26(38)13-14-27(35)39/h5-14H,1-4,15-20H2,(H,32,40)(H,33,41)(H,34,37).

What are the key properties of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 635.63 g/mol, XLogP of 2.75, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 121383882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).