(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid

C25H26F3N7O11 — CID 18699736

About (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 18699736) has the molecular formula C25H26F3N7O11 and a molecular weight of 657.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 18699736
• Molecular Formula: C25H26F3N7O11
• Molecular Weight: 657.52 g/mol
• Exact Mass: 657.16
• IUPAC Name: (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCN=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25N7O9.C2HF3O2/c31-20(26-17-11-24-12-17)9-10-25-21(27-22(32)38-13-15-1-5-18(6-2-15)29(34)35)28-23(33)39-14-16-3-7-19(8-4-16)30(36)37;3-2(4,5)1(6)7/h1-8,17,24H,9-14H2,(H,26,31)(H2,25,27,28,32,33);(H,6,7)
• InChIKey: IXHQGIFAPSNAKV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 253.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.52
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid (CID 18699736) is (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid is O=C(CCN=C(NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1.O=C(O)C(F)(F)F.

What is the InChIKey of (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is IXHQGIFAPSNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O9.C2HF3O2/c31-20(26-17-11-24-12-17)9-10-25-21(27-22(32)38-13-15-1-5-18(6-2-15)29(34)35)28-23(33)39-14-16-3-7-19(8-4-16)30(36)37;3-2(4,5)1(6)7/h1-8,17,24H,9-14H2,(H,26,31)(H2,25,27,28,32,33);(H,6,7).

What are the key properties of (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid?

(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 657.52 g/mol, XLogP of 2.12, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18699736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).