(2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

C83H91Cl2F3N14O27 — CID 89133787

About (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

(2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 89133787) has the molecular formula C83H91Cl2F3N14O27 and a molecular weight of 1844.61 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 89133787
• Molecular Formula: C83H91Cl2F3N14O27
• Molecular Weight: 1844.61 g/mol
• Exact Mass: 1842.55
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNC(C)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCn3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C83H91Cl2F3N14O27/c1-33(2)21-47(90-6)73(115)98-64-66(110)38-10-15-51(45(84)24-38)124-53-26-40-27-54(70(53)128-80-71(69(113)68(112)55(32-103)126-80)127-59-31-82(5,72(114)34(3)123-59)91-18-20-102-19-17-57(94-81(102)122)93-58(109)22-36-7-12-42(13-8-36)129-83(86,87)88)125-52-16-11-39(25-46(52)85)67(111)65-78(120)97-63(79(121)101-100-35(4)104)44-28-41(105)29-50(107)60(44)43-23-37(9-14-49(43)106)61(75(117)99-65)96-76(118)62(40)95-74(116)48(30-56(89)108)92-77(64)119/h7-17,19,23-29,33-34,47-48,55,59,61-69,71-72,80,90-91,103,105-107,110-114H,18,20-22,30-32H2,1-6H3,(H2,89,108)(H,92,119)(H,95,116)(H,96,118)(H,97,120)(H,98,115)(H,99,117)(H,100,104)(H,101,121)(H,93,94,109,122)/t34-,47+,48-,55+,59-,61+,62?,63+,64+,65-,66+,67+,68+,69-,71+,72+,80-,82-/m0/s1
• InChIKey: WXCPTJZLFWFRPA-SYWFZRGQSA-N
• XLogP: 1.16
• TPSA: 610.62 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.61
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (CID 89133787) is (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNC(C)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCn3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is WXCPTJZLFWFRPA-SYWFZRGQSA-N. The full InChI is InChI=1S/C83H91Cl2F3N14O27/c1-33(2)21-47(90-6)73(115)98-64-66(110)38-10-15-51(45(84)24-38)124-53-26-40-27-54(70(53)128-80-71(69(113)68(112)55(32-103)126-80)127-59-31-82(5,72(114)34(3)123-59)91-18-20-102-19-17-57(94-81(102)122)93-58(109)22-36-7-12-42(13-8-36)129-83(86,87)88)125-52-16-11-39(25-46(52)85)67(111)65-78(120)97-63(79(121)101-100-35(4)104)44-28-41(105)29-50(107)60(44)43-23-37(9-14-49(43)106)61(75(117)99-65)96-76(118)62(40)95-74(116)48(30-56(89)108)92-77(64)119/h7-17,19,23-29,33-34,47-48,55,59,61-69,71-72,80,90-91,103,105-107,110-114H,18,20-22,30-32H2,1-6H3,(H2,89,108)(H,92,119)(H,95,116)(H,96,118)(H,97,120)(H,98,115)(H,99,117)(H,100,104)(H,101,121)(H,93,94,109,122)/t34-,47+,48-,55+,59-,61+,62?,63+,64+,65-,66+,67+,68+,69-,71+,72+,80-,82-/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 1844.61 g/mol, XLogP of 1.16, 21 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,28R,40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrimidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 89133787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).