tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate

C34H56N6O8 — CID 144860216

About tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate (PubChem CID 144860216) has the molecular formula C34H56N6O8 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 144860216
• Molecular Formula: C34H56N6O8
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.42
• IUPAC Name: tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCC(=O)NCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H56N6O8/c1-32(2,3)46-29(42)38-27(35)24-17-19-25(20-18-24)45-23-15-16-26(41)36-21-13-11-10-12-14-22-37-28(39-30(43)47-33(4,5)6)40-31(44)48-34(7,8)9/h17-20H,10-16,21-23H2,1-9H3,(H,36,41)(H2,35,38,42)(H2,37,39,40,43,44)
• InChIKey: GSPLODGWQIMIBO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 189.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate (CID 144860216) is tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCC(=O)NCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate?

The InChIKey is GSPLODGWQIMIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O8/c1-32(2,3)46-29(42)38-27(35)24-17-19-25(20-18-24)45-23-15-16-26(41)36-21-13-11-10-12-14-22-37-28(39-30(43)47-33(4,5)6)40-31(44)48-34(7,8)9/h17-20H,10-16,21-23H2,1-9H3,(H,36,41)(H2,35,38,42)(H2,37,39,40,43,44).

What are the key properties of tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate has a molecular weight of 676.86 g/mol, XLogP of 6.17, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 144860216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).