tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C47H54N10O7 — CID 172988770

About tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 172988770) has the molecular formula C47H54N10O7 and a molecular weight of 871.01 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 172988770
• Molecular Formula: C47H54N10O7
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.42
• IUPAC Name: tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(/C=N/NC(=O)NC(c1ccccc1)c1ccccc1)CCCN/C(N)=N\[N+](=O)[O-]
• InChI: InChI=1S/C47H54N10O7/c1-47(2,3)64-46(61)53-39(29-32-17-7-4-8-18-32)43(59)52-40(30-36-25-15-24-33-19-13-14-27-38(33)36)42(58)51-37(26-16-28-49-44(48)56-57(62)63)31-50-55-45(60)54-41(34-20-9-5-10-21-34)35-22-11-6-12-23-35/h4-15,17-25,27,31,37,39-41H,16,26,28-30H2,1-3H3,(H,51,58)(H,52,59)(H,53,61)(H3,48,49,56)(H2,54,55,60)/b50-31+
• InChIKey: LPGWDZMWMIYRNS-VRLPIDSUSA-N
• XLogP: 5.44
• TPSA: 243.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 172988770) is tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(/C=N/NC(=O)NC(c1ccccc1)c1ccccc1)CCCN/C(N)=N\[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LPGWDZMWMIYRNS-VRLPIDSUSA-N. The full InChI is InChI=1S/C47H54N10O7/c1-47(2,3)64-46(61)53-39(29-32-17-7-4-8-18-32)43(59)52-40(30-36-25-15-24-33-19-13-14-27-38(33)36)42(58)51-37(26-16-28-49-44(48)56-57(62)63)31-50-55-45(60)54-41(34-20-9-5-10-21-34)35-22-11-6-12-23-35/h4-15,17-25,27,31,37,39-41H,16,26,28-30H2,1-3H3,(H,51,58)(H,52,59)(H,53,61)(H3,48,49,56)(H2,54,55,60)/b50-31+.

What are the key properties of tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 871.01 g/mol, XLogP of 5.44, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[[(1E)-1-(benzhydrylcarbamoylhydrazinylidene)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 172988770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).