tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate

C85H100Cl2N12O20 — CID 135719081

About tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate

tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate (PubChem CID 135719081) has the molecular formula C85H100Cl2N12O20 and a molecular weight of 1680.70 g/mol. Its IUPAC name is tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate
• PubChem CID: 135719081
• Molecular Formula: C85H100Cl2N12O20
• Molecular Weight: 1680.70 g/mol
• Exact Mass: 1678.66
• IUPAC Name: tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate
• SMILES: CCCCCCCCCCN(Cc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C(O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCN(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(O)c(c1)Oc1cc(O)cc4c1)C(=O)C(N)CCCCN
• InChI: InChI=1S/C85H100Cl2N12O20/c1-7-8-9-10-11-12-13-16-30-99(83(114)56(89)18-14-15-27-88)42-53-60(103)41-52-66(74(53)105)51-35-44(20-23-58(51)101)67-79(110)96-72(82(113)95-71(52)77(108)90-28-17-29-98(5)6)73(104)46-22-26-62(55(87)36-46)118-65-39-48-38-64(75(65)106)117-61-25-19-43(31-54(61)86)32-57-76(107)92-69(80(111)94-70(48)81(112)93-67)47-33-49(100)40-50(34-47)116-63-37-45(21-24-59(63)102)68(78(109)91-57)97-84(115)119-85(2,3)4/h19-26,31,33-41,56-57,67-73,100-106H,7-18,27-30,32,42,88-89H2,1-6H3,(H,90,108)(H,91,109)(H,92,107)(H,93,112)(H,94,111)(H,95,113)(H,96,110)(H,97,115)/t56?,57-,67-,68+,69-,70-,71-,72-,73?/m0/s1
• InChIKey: FVUPZJFWVFELGI-UPPGDSMPSA-N
• XLogP: 9.46
• TPSA: 486.92 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.70
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate (CID 135719081) is tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate is CCCCCCCCCCN(Cc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C(O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCN(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(O)c(c1)Oc1cc(O)cc4c1)C(=O)C(N)CCCCN.

What is the InChIKey of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The InChIKey is FVUPZJFWVFELGI-UPPGDSMPSA-N. The full InChI is InChI=1S/C85H100Cl2N12O20/c1-7-8-9-10-11-12-13-16-30-99(83(114)56(89)18-14-15-27-88)42-53-60(103)41-52-66(74(53)105)51-35-44(20-23-58(51)101)67-79(110)96-72(82(113)95-71(52)77(108)90-28-17-29-98(5)6)73(104)46-22-26-62(55(87)36-46)118-65-39-48-38-64(75(65)106)117-61-25-19-43(31-54(61)86)32-57-76(107)92-69(80(111)94-70(48)81(112)93-67)47-33-49(100)40-50(34-47)116-63-37-45(21-24-59(63)102)68(78(109)91-57)97-84(115)119-85(2,3)4/h19-26,31,33-41,56-57,67-73,100-106H,7-18,27-30,32,42,88-89H2,1-6H3,(H,90,108)(H,91,109)(H,92,107)(H,93,112)(H,94,111)(H,95,113)(H,96,110)(H,97,115)/t56?,57-,67-,68+,69-,70-,71-,72-,73?/m0/s1.

What are the key properties of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate has a molecular weight of 1680.70 g/mol, XLogP of 9.46, 22 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-48-[[decyl(2,6-diaminohexanoyl)amino]methyl]-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate is sourced from PubChem (CID 135719081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).