tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate

C62H98N6O12 — CID 171736229

About tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate

tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 171736229) has the molecular formula C62H98N6O12 and a molecular weight of 1119.50 g/mol. Its IUPAC name is tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
• PubChem CID: 171736229
• Molecular Formula: C62H98N6O12
• Molecular Weight: 1119.50 g/mol
• Exact Mass: 1118.72
• IUPAC Name: tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
• SMILES: CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C62H98N6O12/c1-11-12-13-14-15-16-17-18-21-35-52(69)63-40-27-19-20-28-41-64-55(72)50(36-38-53(70)78-60(2,3)4)66-57(74)51(37-39-54(71)79-61(5,6)7)67-56(73)49(34-26-29-42-65-58(75)80-62(8,9)10)68-59(76)77-43-48-46-32-24-22-30-44(46)45-31-23-25-33-47(45)48/h22-25,30-33,48-51H,11-21,26-29,34-43H2,1-10H3,(H,63,69)(H,64,72)(H,65,75)(H,66,74)(H,67,73)(H,68,76)
• InChIKey: LSUCIEDYPBZNLN-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 245.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.50
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 171736229) is tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The InChIKey is LSUCIEDYPBZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98N6O12/c1-11-12-13-14-15-16-17-18-21-35-52(69)63-40-27-19-20-28-41-64-55(72)50(36-38-53(70)78-60(2,3)4)66-57(74)51(37-39-54(71)79-61(5,6)7)67-56(73)49(34-26-29-42-65-58(75)80-62(8,9)10)68-59(76)77-43-48-46-32-24-22-30-44(46)45-31-23-25-33-47(45)48/h22-25,30-33,48-51H,11-21,26-29,34-43H2,1-10H3,(H,63,69)(H,64,72)(H,65,75)(H,66,74)(H,67,73)(H,68,76).

What are the key properties of tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 1119.50 g/mol, XLogP of 10.52, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 171736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).