N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide

C87H114N20O15 — CID 58445959

About N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide

N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide (PubChem CID 58445959) has the molecular formula C87H114N20O15 and a molecular weight of 1679.99 g/mol. Its IUPAC name is N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide.

Molecular Properties

• Compound Name: N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide
• PubChem CID: 58445959
• Molecular Formula: C87H114N20O15
• Molecular Weight: 1679.99 g/mol
• Exact Mass: 1678.88
• IUPAC Name: N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide
• SMILES: Cc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCNCCNCC(CCCCNC(=O)CCCCCCC(=O)NCc3ccc(C(=O)NCc4ccc(COc5nccc(N)n5)cc4)cc3)NC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCCNCCNCCNC2=O)CC1
• InChI: InChI=1S/C87H114N20O15/c1-58-64-13-8-14-65(58)80(115)97-44-48-106-49-45-98-83(118)69-18-10-16-67(76(69)111)82(117)96-43-40-91-36-37-92-56-63(12-6-7-32-93-73(108)21-4-2-3-5-22-74(109)102-54-60-27-29-62(30-28-60)78(113)103-55-59-23-25-61(26-24-59)57-122-87-101-33-31-72(88)105-87)104-86(121)71-20-11-19-70(77(71)112)85(120)100-47-51-107(53-52-106)50-46-99-84(119)68-17-9-15-66(75(68)110)81(116)95-42-39-90-35-34-89-38-41-94-79(64)114/h8-11,13-20,23-31,33,63,89-92,110-112H,2-7,12,21-22,32,34-57H2,1H3,(H,93,108)(H,94,114)(H,95,116)(H,96,117)(H,97,115)(H,98,118)(H,99,119)(H,100,120)(H,102,109)(H,103,113)(H,104,121)(H2,88,101,105)
• InChIKey: BDUTYRHLOBFLMV-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 496.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.99
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide?

The IUPAC name of N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide (CID 58445959) is N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide.

What is the SMILES notation for N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide?

The canonical SMILES for N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide is Cc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCNCCNCC(CCCCNC(=O)CCCCCCC(=O)NCc3ccc(C(=O)NCc4ccc(COc5nccc(N)n5)cc4)cc3)NC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCCNCCNCCNC2=O)CC1.

What is the InChIKey of N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide?

The InChIKey is BDUTYRHLOBFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H114N20O15/c1-58-64-13-8-14-65(58)80(115)97-44-48-106-49-45-98-83(118)69-18-10-16-67(76(69)111)82(117)96-43-40-91-36-37-92-56-63(12-6-7-32-93-73(108)21-4-2-3-5-22-74(109)102-54-60-27-29-62(30-28-60)78(113)103-55-59-23-25-61(26-24-59)57-122-87-101-33-31-72(88)105-87)104-86(121)71-20-11-19-70(77(71)112)85(120)100-47-51-107(53-52-106)50-46-99-84(119)68-17-9-15-66(75(68)110)81(116)95-42-39-90-35-34-89-38-41-94-79(64)114/h8-11,13-20,23-31,33,63,89-92,110-112H,2-7,12,21-22,32,34-57H2,1H3,(H,93,108)(H,94,114)(H,95,116)(H,96,117)(H,97,115)(H,98,118)(H,99,119)(H,100,120)(H,102,109)(H,103,113)(H,104,121)(H2,88,101,105).

What are the key properties of N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide?

N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide has a molecular weight of 1679.99 g/mol, XLogP of 2.23, 20 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide is sourced from PubChem (CID 58445959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).