tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate

C70H92ClN3O11 — CID 134383620

About tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 134383620) has the molecular formula C70H92ClN3O11 and a molecular weight of 1186.97 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 134383620
• Molecular Formula: C70H92ClN3O11
• Molecular Weight: 1186.97 g/mol
• Exact Mass: 1185.64
• IUPAC Name: tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C70H92ClN3O11/c1-69(2,3)84-66(77)43-23-15-13-11-9-7-5-4-6-8-10-12-14-22-42-64(75)74-63(67(78)85-70(54-32-18-16-19-33-54,55-34-20-17-21-35-55)61-40-28-29-41-62(61)71)52-65(76)72-44-30-46-80-48-50-82-51-49-81-47-31-45-73-68(79)83-53-60-58-38-26-24-36-56(58)57-37-25-27-39-59(57)60/h16-21,24-29,32-41,60,63H,4-15,22-23,30-31,42-53H2,1-3H3,(H,72,76)(H,73,79)(H,74,75)/t63-/m0/s1
• InChIKey: GREGOXMSGPOXEB-VGRRCQLWSA-N
• XLogP: 14.12
• TPSA: 176.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.97
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate (CID 134383620) is tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.

What is the InChIKey of tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is GREGOXMSGPOXEB-VGRRCQLWSA-N. The full InChI is InChI=1S/C70H92ClN3O11/c1-69(2,3)84-66(77)43-23-15-13-11-9-7-5-4-6-8-10-12-14-22-42-64(75)74-63(67(78)85-70(54-32-18-16-19-33-54,55-34-20-17-21-35-55)61-40-28-29-41-62(61)71)52-65(76)72-44-30-46-80-48-50-82-51-49-81-47-31-45-73-68(79)83-53-60-58-38-26-24-36-56(58)57-37-25-27-39-59(57)60/h16-21,24-29,32-41,60,63H,4-15,22-23,30-31,42-53H2,1-3H3,(H,72,76)(H,73,79)(H,74,75)/t63-/m0/s1.

What are the key properties of tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate?

tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 1186.97 g/mol, XLogP of 14.12, 41 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 134383620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).