tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C25H46N4O8 — CID 134235361

About tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 134235361) has the molecular formula C25H46N4O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 134235361
• Molecular Formula: C25H46N4O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.33
• IUPAC Name: tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H46N4O8/c1-22(2,3)34-17(30)16(27-19(31)35-23(4,5)6)14-13-15-26-18(28-20(32)36-24(7,8)9)29-21(33)37-25(10,11)12/h16H,13-15H2,1-12H3,(H,27,31)(H2,26,28,29,32,33)
• InChIKey: LYYQPDHQZODSSU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 153.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 134235361) is tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is LYYQPDHQZODSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O8/c1-22(2,3)34-17(30)16(27-19(31)35-23(4,5)6)14-13-15-26-18(28-20(32)36-24(7,8)9)29-21(33)37-25(10,11)12/h16H,13-15H2,1-12H3,(H,27,31)(H2,26,28,29,32,33).

What are the key properties of tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 530.66 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 134235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).