tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate

C58H92F12N6O16 — CID 165080201

About tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate

tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate (PubChem CID 165080201) has the molecular formula C58H92F12N6O16 and a molecular weight of 1357.38 g/mol. Its IUPAC name is tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate
• PubChem CID: 165080201
• Molecular Formula: C58H92F12N6O16
• Molecular Weight: 1357.38 g/mol
• Exact Mass: 1356.64
• IUPAC Name: tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate
• SMILES: CC(=O)C[C@H](C(=O)N[C@@H](CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)COC(C(F)(F)F)C(F)(F)F)C(C)C.CC(=O)C[C@H](C(=O)N[C@@H](CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)COC(C(F)(F)F)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H47F6N3O8.C29H45F6N3O8/c2*1-16(2)18(14-17(3)39)22(41)36-19(20(40)15-44-23(28(30,31)32)29(33,34)35)12-10-11-13-21(37-24(42)45-26(4,5)6)38-25(43)46-27(7,8)9/h16,18-20,23,40H,10-15H2,1-9H3,(H,36,41)(H,37,38,42,43);16,18-19,23H,10-15H2,1-9H3,(H,36,41)(H,37,38,42,43)/t18-,19-,20?;18-,19-/m00/s1
• InChIKey: UZILSTJWGBBYHZ-YPQPJHJESA-N
• XLogP: 12.23
• TPSA: 302.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.38
LogP ≤ 5	12.23
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'}, {'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-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate?

The IUPAC name of tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate (CID 165080201) is tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate.

What is the SMILES notation for tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate?

The canonical SMILES for tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate is CC(=O)C[C@H](C(=O)N[C@@H](CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)COC(C(F)(F)F)C(F)(F)F)C(C)C.CC(=O)C[C@H](C(=O)N[C@@H](CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)COC(C(F)(F)F)C(F)(F)F)C(C)C.

What is the InChIKey of tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate?

The InChIKey is UZILSTJWGBBYHZ-YPQPJHJESA-N. The full InChI is InChI=1S/C29H47F6N3O8.C29H45F6N3O8/c2*1-16(2)18(14-17(3)39)22(41)36-19(20(40)15-44-23(28(30,31)32)29(33,34)35)12-10-11-13-21(37-24(42)45-26(4,5)6)38-25(43)46-27(7,8)9/h16,18-20,23,40H,10-15H2,1-9H3,(H,36,41)(H,37,38,42,43);16,18-19,23H,10-15H2,1-9H3,(H,36,41)(H,37,38,42,43)/t18-,19-,20?;18-,19-/m00/s1.

What are the key properties of tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate?

tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate has a molecular weight of 1357.38 g/mol, XLogP of 12.23, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate is sourced from PubChem (CID 165080201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).