tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C96H119ClN12O28 — CID 88985882

About tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 88985882) has the molecular formula C96H119ClN12O28 and a molecular weight of 1924.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 88985882
• Molecular Formula: C96H119ClN12O28
• Molecular Weight: 1924.52 g/mol
• Exact Mass: 1922.79
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CCN(CCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)C4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C96H119ClN12O28/c1-15-109(93(129)137-96(11,12)13)26-27-130-55-21-19-53(20-22-55)99-90(126)101-68(113)41-59-82(119)103-72-52-37-65(131-63-24-17-48(29-44(63)4)76(114)74(87(124)100-59)106-83(120)60(28-43(2)3)108(14)92(128)136-95(8,9)10)81(134-89-80(118)79(117)78(116)67(133-89)42-98-91(127)135-94(5,6)7)66(38-52)132-64-25-18-49(36-58(64)97)77(115)75-88(125)105-73(86(123)102-70-50-31-45-30-46(33-50)34-51(70)32-45)57-39-54(110)40-62(112)69(57)56-35-47(16-23-61(56)111)71(84(121)107-75)104-85(72)122/h16-25,29,35-40,43,45-46,50-51,59-60,67,70-80,89,110-112,114-118H,15,26-28,30-34,41-42H2,1-14H3,(H,98,127)(H,100,124)(H,102,123)(H,103,119)(H,104,122)(H,105,125)(H,106,120)(H,107,121)(H2,99,101,113,126)/t45?,46?,50?,51?,59-,60+,67+,70?,71+,72?,73-,74+,75-,76+,77+,78+,79-,80+,89-/m0/s1
• InChIKey: SGWWWMJDTPBCNT-SWNJUKLXSA-N
• XLogP: 8.06
• TPSA: 567.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.52
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 88985882) is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCN(CCOc1ccc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)C4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is SGWWWMJDTPBCNT-SWNJUKLXSA-N. The full InChI is InChI=1S/C96H119ClN12O28/c1-15-109(93(129)137-96(11,12)13)26-27-130-55-21-19-53(20-22-55)99-90(126)101-68(113)41-59-82(119)103-72-52-37-65(131-63-24-17-48(29-44(63)4)76(114)74(87(124)100-59)106-83(120)60(28-43(2)3)108(14)92(128)136-95(8,9)10)81(134-89-80(118)79(117)78(116)67(133-89)42-98-91(127)135-94(5,6)7)66(38-52)132-64-25-18-49(36-58(64)97)77(115)75-88(125)105-73(86(123)102-70-50-31-45-30-46(33-50)34-51(70)32-45)57-39-54(110)40-62(112)69(57)56-35-47(16-23-61(56)111)71(84(121)107-75)104-85(72)122/h16-25,29,35-40,43,45-46,50-51,59-60,67,70-80,89,110-112,114-118H,15,26-28,30-34,41-42H2,1-14H3,(H,98,127)(H,100,124)(H,102,123)(H,103,119)(H,104,122)(H,105,125)(H,106,120)(H,107,121)(H2,99,101,113,126)/t45?,46?,50?,51?,59-,60+,67+,70?,71+,72?,73-,74+,75-,76+,77+,78+,79-,80+,89-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1924.52 g/mol, XLogP of 8.06, 19 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-22-[2-[[4-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 88985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).