tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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

C90H108ClN11O27 — CID 88985699

About tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 88985699) has the molecular formula C90H108ClN11O27 and a molecular weight of 1811.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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: 88985699
• Molecular Formula: C90H108ClN11O27
• Molecular Weight: 1811.36 g/mol
• Exact Mass: 1809.71
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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: COCCOc1ccc(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
• InChI: InChI=1S/C90H108ClN11O27/c1-39(2)24-56(102(10)88(121)129-90(7,8)9)79(113)100-70-72(107)44-13-20-59(40(3)25-44)124-61-33-48-34-62(77(61)127-85-76(111)75(110)74(109)63(126-85)38-92-87(120)128-89(4,5)6)125-60-21-14-45(32-54(60)91)73(108)71-84(118)99-69(82(116)96-66-46-27-41-26-42(29-46)30-47(66)28-41)53-35-50(103)36-58(105)65(53)52-31-43(12-19-57(52)104)67(80(114)101-71)98-81(115)68(48)97-78(112)55(94-83(70)117)37-64(106)95-86(119)93-49-15-17-51(18-16-49)123-23-22-122-11/h12-21,25,31-36,39,41-42,46-47,55-56,63,66-76,85,103-105,107-111H,22-24,26-30,37-38H2,1-11H3,(H,92,120)(H,94,117)(H,96,116)(H,97,112)(H,98,115)(H,99,118)(H,100,113)(H,101,114)(H2,93,95,106,119)/t41?,42?,46?,47?,55-,56+,63+,66?,67+,68?,69-,70+,71-,72+,73+,74+,75-,76+,85-/m0/s1
• InChIKey: MNKHDXFHUIULEN-KIYBUGLTSA-N
• XLogP: 6.45
• TPSA: 546.99 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.36
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 88985699) is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 COCCOc1ccc(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.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,28R,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 MNKHDXFHUIULEN-KIYBUGLTSA-N. The full InChI is InChI=1S/C90H108ClN11O27/c1-39(2)24-56(102(10)88(121)129-90(7,8)9)79(113)100-70-72(107)44-13-20-59(40(3)25-44)124-61-33-48-34-62(77(61)127-85-76(111)75(110)74(109)63(126-85)38-92-87(120)128-89(4,5)6)125-60-21-14-45(32-54(60)91)73(108)71-84(118)99-69(82(116)96-66-46-27-41-26-42(29-46)30-47(66)28-41)53-35-50(103)36-58(105)65(53)52-31-43(12-19-57(52)104)67(80(114)101-71)98-81(115)68(48)97-78(112)55(94-83(70)117)37-64(106)95-86(119)93-49-15-17-51(18-16-49)123-23-22-122-11/h12-21,25,31-36,39,41-42,46-47,55-56,63,66-76,85,103-105,107-111H,22-24,26-30,37-38H2,1-11H3,(H,92,120)(H,94,117)(H,96,116)(H,97,112)(H,98,115)(H,99,118)(H,100,113)(H,101,114)(H2,93,95,106,119)/t41?,42?,46?,47?,55-,56+,63+,66?,67+,68?,69-,70+,71-,72+,73+,74+,75-,76+,85-/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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 1811.36 g/mol, XLogP of 6.45, 18 rotatable bonds, 18 hydrogen bond donors, and 27 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-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)phenyl]carbamoylamino]-2-oxoethyl]-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 88985699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).