tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate

C86H131N11O18 — CID 118446356

About tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate (PubChem CID 118446356) has the molecular formula C86H131N11O18 and a molecular weight of 1607.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate
• PubChem CID: 118446356
• Molecular Formula: C86H131N11O18
• Molecular Weight: 1607.05 g/mol
• Exact Mass: 1605.97
• IUPAC Name: tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate
• SMILES: CCCCOc1c(C(=O)NCCCNC(=O)OC(C)(C)C)ccc(C(=O)NCC[C@H]2CN3CCNC(=O)c4ccc(c(OCCCC)c4OCCCC)C(=O)NCCN(CCNC(=O)c4ccc(c(OCCCC)c4OCCCC)C(=O)NCC3)CCNC(=O)c3ccc(c(OCCCC)c3OCCCC)C(=O)N2)c1OCCCC
• InChI: InChI=1S/C86H131N11O18/c1-12-20-51-107-69-61(77(98)87-38-28-39-94-85(106)115-86(9,10)11)29-30-62(70(69)108-52-21-13-2)78(99)88-40-37-60-59-97-49-44-92-82(103)65-33-31-63(71(109-53-22-14-3)73(65)111-55-24-16-5)79(100)89-41-46-96(48-43-91-81(102)67-35-36-68(84(105)95-60)76(114-58-27-19-8)75(67)113-57-26-18-7)47-42-90-80(101)64-32-34-66(83(104)93-45-50-97)74(112-56-25-17-6)72(64)110-54-23-15-4/h29-36,60H,12-28,37-59H2,1-11H3,(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,106)(H,95,105)/t60-/m0/s1
• InChIKey: HFRUDOYIHMTXCF-WDLSKMLESA-N
• XLogP: 11.36
• TPSA: 351.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.05
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate (CID 118446356) is tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate is CCCCOc1c(C(=O)NCCCNC(=O)OC(C)(C)C)ccc(C(=O)NCC[C@H]2CN3CCNC(=O)c4ccc(c(OCCCC)c4OCCCC)C(=O)NCCN(CCNC(=O)c4ccc(c(OCCCC)c4OCCCC)C(=O)NCC3)CCNC(=O)c3ccc(c(OCCCC)c3OCCCC)C(=O)N2)c1OCCCC.

What is the InChIKey of tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate?

The InChIKey is HFRUDOYIHMTXCF-WDLSKMLESA-N. The full InChI is InChI=1S/C86H131N11O18/c1-12-20-51-107-69-61(77(98)87-38-28-39-94-85(106)115-86(9,10)11)29-30-62(70(69)108-52-21-13-2)78(99)88-40-37-60-59-97-49-44-92-82(103)65-33-31-63(71(109-53-22-14-3)73(65)111-55-24-16-5)79(100)89-41-46-96(48-43-91-81(102)67-35-36-68(84(105)95-60)76(114-58-27-19-8)75(67)113-57-26-18-7)47-42-90-80(101)64-32-34-66(83(104)93-45-50-97)74(112-56-25-17-6)72(64)110-54-23-15-4/h29-36,60H,12-28,37-59H2,1-11H3,(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,106)(H,95,105)/t60-/m0/s1.

What are the key properties of tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate?

tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate has a molecular weight of 1607.05 g/mol, XLogP of 11.36, 41 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 118446356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).