tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate

C20H43N11O2 — CID 156662452

About tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate

tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate (PubChem CID 156662452) has the molecular formula C20H43N11O2 and a molecular weight of 469.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
• PubChem CID: 156662452
• Molecular Formula: C20H43N11O2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.36
• IUPAC Name: tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
• SMILES: CNCCCN(CCC/N=C(\N)N/C(N)=N/CCC/N=C(N)/N=C(/C)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H43N11O2/c1-15(21)29-16(22)26-10-6-11-27-17(23)30-18(24)28-12-8-14-31(13-7-9-25-5)19(32)33-20(2,3)4/h25H,6-14H2,1-5H3,(H4,21,22,26,29)(H5,23,24,27,28,30)
• InChIKey: WASIVTMKXZGBSR-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 207.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate (CID 156662452) is tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate is CNCCCN(CCC/N=C(\N)N/C(N)=N/CCC/N=C(N)/N=C(/C)N)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate?

The InChIKey is WASIVTMKXZGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N11O2/c1-15(21)29-16(22)26-10-6-11-27-17(23)30-18(24)28-12-8-14-31(13-7-9-25-5)19(32)33-20(2,3)4/h25H,6-14H2,1-5H3,(H4,21,22,26,29)(H5,23,24,27,28,30).

What are the key properties of tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate?

tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate has a molecular weight of 469.64 g/mol, XLogP of -0.48, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 156662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).