tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate

C55H95N7O14 — CID 162223864

About tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate

tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate (PubChem CID 162223864) has the molecular formula C55H95N7O14 and a molecular weight of 1078.40 g/mol. Its IUPAC name is tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate
• PubChem CID: 162223864
• Molecular Formula: C55H95N7O14
• Molecular Weight: 1078.40 g/mol
• Exact Mass: 1077.69
• IUPAC Name: tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate
• SMILES: CCCCCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCC)C(=O)OC
• InChI: InChI=1S/C55H95N7O14/c1-16-18-20-28-40(61-50(70)75-54(9,10)11)46(66)60-42(34-39-35-62(36-58-39)51(71)76-55(12,13)14)44(64)32-37(26-22-24-30-56-48(68)73-52(3,4)5)43(63)33-38(27-23-25-31-57-49(69)74-53(6,7)8)45(65)59-41(47(67)72-15)29-21-19-17-2/h35-38,40-42H,16-34H2,1-15H3,(H,56,68)(H,57,69)(H,59,65)(H,60,66)(H,61,70)
• InChIKey: BXDCXWCNJXHNER-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 277.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.40
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate (CID 162223864) is tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate is CCCCCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)CC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCC)C(=O)OC.

What is the InChIKey of tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate?

The InChIKey is BXDCXWCNJXHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H95N7O14/c1-16-18-20-28-40(61-50(70)75-54(9,10)11)46(66)60-42(34-39-35-62(36-58-39)51(71)76-55(12,13)14)44(64)32-37(26-22-24-30-56-48(68)73-52(3,4)5)43(63)33-38(27-23-25-31-57-49(69)74-53(6,7)8)45(65)59-41(47(67)72-15)29-21-19-17-2/h35-38,40-42H,16-34H2,1-15H3,(H,56,68)(H,57,69)(H,59,65)(H,60,66)(H,61,70).

What are the key properties of tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate?

tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate has a molecular weight of 1078.40 g/mol, XLogP of 8.95, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate is sourced from PubChem (CID 162223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).