[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane

C34H43N7O12 — CID 170596592

About [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane

[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane (PubChem CID 170596592) has the molecular formula C34H43N7O12 and a molecular weight of 741.75 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
• PubChem CID: 170596592
• Molecular Formula: C34H43N7O12
• Molecular Weight: 741.75 g/mol
• Exact Mass: 741.30
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
• SMILES: CCC.NC(=O)NCCCC(NC(=O)CNC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C31H35N7O12.C3H8/c32-30(44)33-14-1-2-24(36-26(40)18-34-25(39)13-16-48-17-15-37-27(41)11-12-28(37)42)29(43)35-21-5-3-20(4-6-21)19-49-31(45)50-23-9-7-22(8-10-23)38(46)47;1-3-2/h3-12,24H,1-2,13-19H2,(H,34,39)(H,35,43)(H,36,40)(H3,32,33,44);3H2,1-2H3
• InChIKey: GCNFISPKCDKPJN-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 267.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
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 [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane (CID 170596592) is [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane is CCC.NC(=O)NCCCC(NC(=O)CNC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane?

The InChIKey is GCNFISPKCDKPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O12.C3H8/c32-30(44)33-14-1-2-24(36-26(40)18-34-25(39)13-16-48-17-15-37-27(41)11-12-28(37)42)29(43)35-21-5-3-20(4-6-21)19-49-31(45)50-23-9-7-22(8-10-23)38(46)47;1-3-2/h3-12,24H,1-2,13-19H2,(H,34,39)(H,35,43)(H,36,40)(H3,32,33,44);3H2,1-2H3.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane?

[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane has a molecular weight of 741.75 g/mol, XLogP of 2.05, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane is sourced from PubChem (CID 170596592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).