tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate

C40H80N6O8 — CID 170606638

About tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate (PubChem CID 170606638) has the molecular formula C40H80N6O8 and a molecular weight of 773.11 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
• PubChem CID: 170606638
• Molecular Formula: C40H80N6O8
• Molecular Weight: 773.11 g/mol
• Exact Mass: 772.60
• IUPAC Name: tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCCN(CCCCNC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H80N6O8/c1-37(2,3)51-33(47)41-23-13-17-27-45(28-18-14-24-42-34(48)52-38(4,5)6)31-21-22-32-46(29-19-15-25-43-35(49)53-39(7,8)9)30-20-16-26-44-36(50)54-40(10,11)12/h13-32H2,1-12H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
• InChIKey: HDKVHFSXCNEJLG-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.11
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate (CID 170606638) is tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCCN(CCCCNC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?

The InChIKey is HDKVHFSXCNEJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N6O8/c1-37(2,3)51-33(47)41-23-13-17-27-45(28-18-14-24-42-34(48)52-38(4,5)6)31-21-22-32-46(29-19-15-25-43-35(49)53-39(7,8)9)30-20-16-26-44-36(50)54-40(10,11)12/h13-32H2,1-12H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50).

What are the key properties of tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate?

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate has a molecular weight of 773.11 g/mol, XLogP of 7.59, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate is sourced from PubChem (CID 170606638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).