tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate

C29H35N7O11 — CID 57029955

About tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate

tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate (PubChem CID 57029955) has the molecular formula C29H35N7O11 and a molecular weight of 657.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate
• PubChem CID: 57029955
• Molecular Formula: C29H35N7O11
• Molecular Weight: 657.64 g/mol
• Exact Mass: 657.24
• IUPAC Name: tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)CCCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)C(N)=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C29H35N7O11/c1-29(2,3)47-27(39)33-15-21(16-33)31-24(37)5-4-14-34(28(40)46-18-20-8-12-23(13-9-20)36(43)44)25(30)32-26(38)45-17-19-6-10-22(11-7-19)35(41)42/h6-13,21H,4-5,14-18H2,1-3H3,(H,31,37)(H2,30,32,38)
• InChIKey: HCJSGOVUMIRARY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 239.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate (CID 57029955) is tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)CCCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)C(N)=NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate?

The InChIKey is HCJSGOVUMIRARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O11/c1-29(2,3)47-27(39)33-15-21(16-33)31-24(37)5-4-14-34(28(40)46-18-20-8-12-23(13-9-20)36(43)44)25(30)32-26(38)45-17-19-6-10-22(11-7-19)35(41)42/h6-13,21H,4-5,14-18H2,1-3H3,(H,31,37)(H2,30,32,38).

What are the key properties of tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate?

tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate has a molecular weight of 657.64 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]butanoylamino]azetidine-1-carboxylate is sourced from PubChem (CID 57029955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).