[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

C33H33N5O11 — CID 156571952

About [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 156571952) has the molecular formula C33H33N5O11 and a molecular weight of 675.65 g/mol. Its IUPAC name is [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 156571952
• Molecular Formula: C33H33N5O11
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.22
• IUPAC Name: [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: O=C(CNCCCCCCN1C(=O)C=CC1=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H33N5O11/c39-30(20-34-17-3-1-2-4-18-36-31(40)15-16-32(36)41)35-28-19-24(22-48-33(42)49-27-12-10-26(11-13-27)38(45)46)7-14-29(28)47-21-23-5-8-25(9-6-23)37(43)44/h5-16,19,34H,1-4,17-18,20-22H2,(H,35,39)
• InChIKey: WRLKZNXDPDDZJH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 209.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (CID 156571952) is [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is O=C(CNCCCCCCN1C(=O)C=CC1=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is WRLKZNXDPDDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O11/c39-30(20-34-17-3-1-2-4-18-36-31(40)15-16-32(36)41)35-28-19-24(22-48-33(42)49-27-12-10-26(11-13-27)38(45)46)7-14-29(28)47-21-23-5-8-25(9-6-23)37(43)44/h5-16,19,34H,1-4,17-18,20-22H2,(H,35,39).

What are the key properties of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?

[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 675.65 g/mol, XLogP of 4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 156571952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).