(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate

C23H25N7O9 — CID 73457552

About (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate

(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate (PubChem CID 73457552) has the molecular formula C23H25N7O9 and a molecular weight of 543.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
• PubChem CID: 73457552
• Molecular Formula: C23H25N7O9
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.17
• IUPAC Name: (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
• SMILES: CN(CC(=O)NC1CNC1)C(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H25N7O9/c1-28(12-20(31)25-17-10-24-11-17)21(26-22(32)38-13-15-2-6-18(7-3-15)29(34)35)27-23(33)39-14-16-4-8-19(9-5-16)30(36)37/h2-9,17,24H,10-14H2,1H3,(H,25,31)(H,26,27,32,33)
• InChIKey: YFDCDJLTWBXBOQ-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 207.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate (CID 73457552) is (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate is CN(CC(=O)NC1CNC1)C(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate?

The InChIKey is YFDCDJLTWBXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O9/c1-28(12-20(31)25-17-10-24-11-17)21(26-22(32)38-13-15-2-6-18(7-3-15)29(34)35)27-23(33)39-14-16-4-8-19(9-5-16)30(36)37/h2-9,17,24H,10-14H2,1H3,(H,25,31)(H,26,27,32,33).

What are the key properties of (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate?

(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate has a molecular weight of 543.49 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 73457552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).