tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C37H72N4O9 — CID 86606230

About tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 86606230) has the molecular formula C37H72N4O9 and a molecular weight of 717.00 g/mol. Its IUPAC name is tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 86606230
• Molecular Formula: C37H72N4O9
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.53
• IUPAC Name: tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(CCCCCCO)CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H72N4O9/c1-34(2,3)47-30(43)38-23-17-16-22-29(40-32(45)49-36(7,8)9)28(21-15-13-14-20-26-42)27-41(33(46)50-37(10,11)12)25-19-18-24-39-31(44)48-35(4,5)6/h28-29,42H,13-27H2,1-12H3,(H,38,43)(H,39,44)(H,40,45)
• InChIKey: BNLGUDQFZRKUHS-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 86606230) is tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(CCCCCCO)CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is BNLGUDQFZRKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N4O9/c1-34(2,3)47-30(43)38-23-17-16-22-29(40-32(45)49-36(7,8)9)28(21-15-13-14-20-26-42)27-41(33(46)50-37(10,11)12)25-19-18-24-39-31(44)48-35(4,5)6/h28-29,42H,13-27H2,1-12H3,(H,38,43)(H,39,44)(H,40,45).

What are the key properties of tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 717.00 g/mol, XLogP of 7.68, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 86606230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).