tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate

C65H89N13O14 — CID 59798860

About tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate

tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate (PubChem CID 59798860) has the molecular formula C65H89N13O14 and a molecular weight of 1276.50 g/mol. Its IUPAC name is tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate
• PubChem CID: 59798860
• Molecular Formula: C65H89N13O14
• Molecular Weight: 1276.50 g/mol
• Exact Mass: 1275.67
• IUPAC Name: tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate
• SMILES: COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CC(CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(c1OC)C(=O)NCC2
• InChI: InChI=1S/C65H89N13O14/c1-65(2,3)92-64(87)73-23-9-8-14-43-42-78-37-30-72-61(84)49-20-12-19-48(54(49)90-6)58(81)68-26-33-76(34-27-71-62(85)50-21-13-22-51(55(50)91-7)63(86)74-43)39-38-75-31-24-66-56(79)44-15-10-17-46(52(44)88-4)59(82)69-28-35-77(40-41-78)36-29-70-60(83)47-18-11-16-45(53(47)89-5)57(80)67-25-32-75/h10-13,15-22,43H,8-9,14,23-42H2,1-7H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,87)(H,74,86)
• InChIKey: PNMGHJSJRKESQU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 321.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.50
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The IUPAC name of tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate (CID 59798860) is tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate is COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CC(CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(c1OC)C(=O)NCC2.

What is the InChIKey of tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The InChIKey is PNMGHJSJRKESQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H89N13O14/c1-65(2,3)92-64(87)73-23-9-8-14-43-42-78-37-30-72-61(84)49-20-12-19-48(54(49)90-6)58(81)68-26-33-76(34-27-71-62(85)50-21-13-22-51(55(50)91-7)63(86)74-43)39-38-75-31-24-66-56(79)44-15-10-17-46(52(44)88-4)59(82)69-28-35-77(40-41-78)36-29-70-60(83)47-18-11-16-45(53(47)89-5)57(80)67-25-32-75/h10-13,15-22,43H,8-9,14,23-42H2,1-7H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,87)(H,74,86).

What are the key properties of tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate has a molecular weight of 1276.50 g/mol, XLogP of 1.97, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate is sourced from PubChem (CID 59798860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).