2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid

C86H91N23O20 — CID 59336567

About 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid

2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid (PubChem CID 59336567) has the molecular formula C86H91N23O20 and a molecular weight of 1766.81 g/mol. Its IUPAC name is 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid
• PubChem CID: 59336567
• Molecular Formula: C86H91N23O20
• Molecular Weight: 1766.81 g/mol
• Exact Mass: 1765.68
• IUPAC Name: 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid
• SMILES: Cc1cn2c(=O)n(c1=O)Cc1ccc(cc1)C#CCCC1CC#Cc3ccc(cc3)COC(=O)Nc3ncnc4c3ncn4CC(=O)N(CCNC(=O)CN(C(=O)CN3C=CC(NC(=O)OCc4ccccc4)NC3=O)CCNC(=O)CCC1)CC(=O)NCCN(C(=O)Cn1cnc3c(O)nc(NC(=O)OCc4ccccc4)nc31)CC(=O)NCCN(CC(=O)O)C(=O)C2
• InChI: InChI=1S/C86H91N23O20/c1-56-40-106-46-70(115)104(49-73(118)119)39-34-90-68(113)44-103(72(117)48-108-55-94-75-78(108)98-81(99-79(75)120)100-85(125)129-51-62-16-6-3-7-17-62)38-33-89-67(112)43-102-37-32-88-66(111)42-101(69(114)45-105-35-30-64(95-82(105)122)96-83(123)127-50-61-14-4-2-5-15-61)36-31-87-65(110)21-11-20-57(12-8-9-13-58-22-26-60(27-23-58)41-109(80(56)121)86(106)126)18-10-19-59-24-28-63(29-25-59)52-128-84(124)97-76-74-77(92-53-91-76)107(54-93-74)47-71(102)116/h2-7,14-17,22-30,35,40,53-55,57,64H,8,11-12,18,20-21,31-34,36-39,41-52H2,1H3,(H,87,110)(H,88,111)(H,89,112)(H,90,113)(H,95,122)(H,96,123)(H,118,119)(H,91,92,97,124)(H2,98,99,100,120,125)
• InChIKey: JNDKONOEUNUGJQ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 533.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.81
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The IUPAC name of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid (CID 59336567) is 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid.

What is the SMILES notation for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The canonical SMILES for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid is Cc1cn2c(=O)n(c1=O)Cc1ccc(cc1)C#CCCC1CC#Cc3ccc(cc3)COC(=O)Nc3ncnc4c3ncn4CC(=O)N(CCNC(=O)CN(C(=O)CN3C=CC(NC(=O)OCc4ccccc4)NC3=O)CCNC(=O)CCC1)CC(=O)NCCN(C(=O)Cn1cnc3c(O)nc(NC(=O)OCc4ccccc4)nc31)CC(=O)NCCN(CC(=O)O)C(=O)C2.

What is the InChIKey of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The InChIKey is JNDKONOEUNUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H91N23O20/c1-56-40-106-46-70(115)104(49-73(118)119)39-34-90-68(113)44-103(72(117)48-108-55-94-75-78(108)98-81(99-79(75)120)100-85(125)129-51-62-16-6-3-7-17-62)38-33-89-67(112)43-102-37-32-88-66(111)42-101(69(114)45-105-35-30-64(95-82(105)122)96-83(123)127-50-61-14-4-2-5-15-61)36-31-87-65(110)21-11-20-57(12-8-9-13-58-22-26-60(27-23-58)41-109(80(56)121)86(106)126)18-10-19-59-24-28-63(29-25-59)52-128-84(124)97-76-74-77(92-53-91-76)107(54-93-74)47-71(102)116/h2-7,14-17,22-30,35,40,53-55,57,64H,8,11-12,18,20-21,31-34,36-39,41-52H2,1H3,(H,87,110)(H,88,111)(H,89,112)(H,90,113)(H,95,122)(H,96,123)(H,118,119)(H,91,92,97,124)(H2,98,99,100,120,125).

What are the key properties of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid has a molecular weight of 1766.81 g/mol, XLogP of 1.59, 12 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,15,18,21,24,27,30,33,35,38,40,42,57,60,63-pentadecazaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,13,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid is sourced from PubChem (CID 59336567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).