(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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

C84H100Cl2F3N13O25 — CID 89133685

IUPAC(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NN(C)C)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)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C84H100Cl2F3N13O25/c1-36(2)24-50(91-5)75(114)98-66-68(109)40-11-16-54(48(85)27-40)122-56-29-42-30-57(72(56)126-82-73(71(112)70(111)58(35-103)124-82)125-61-34-83(4,74(113)37(3)121-61)92-20-23-102-21-18-43(19-22-102)93-60(108)25-38-8-13-45(14-9-38)127-84(87,88)89)123-55-17-12-41(28-49(55)86)69(110)67-80(119)97-65(81(120)100-101(6)7)47-31-44(104)32-53(106)62(47)46-26-39(10-15-52(46)105)63(77(116)99-67)96-78(117)64(42)95-76(115)51(33-59(90)107)94-79(66)118/h8-17,26-32,36-37,43,50-51,58,61,63-71,73-74,82,91-92,103-106,109-113H,18-25,33-35H2,1-7H3,(H2,90,107)(H,93,108)(H,94,118)(H,95,115)(H,96,117)(H,97,119)(H,98,114)(H,99,116)(H,100,120)/t37-,50+,51-,58+,61-,63+,64+,65+,66+,67-,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1
InChIKeyQVECKFDPLNSMIM-UCJSPAAISA-N
MW1819.69 g/mol
LogP1.97
Rot. Bonds22

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 89133685) has the molecular formula C84H100Cl2F3N13O25 and a molecular weight of 1819.69 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 CID89133685
Molecular FormulaC84H100Cl2F3N13O25
Molecular Weight1819.69 g/mol
Exact Mass1817.63
IUPAC Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NN(C)C)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)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C84H100Cl2F3N13O25/c1-36(2)24-50(91-5)75(114)98-66-68(109)40-11-16-54(48(85)27-40)122-56-29-42-30-57(72(56)126-82-73(71(112)70(111)58(35-103)124-82)125-61-34-83(4,74(113)37(3)121-61)92-20-23-102-21-18-43(19-22-102)93-60(108)25-38-8-13-45(14-9-38)127-84(87,88)89)123-55-17-12-41(28-49(55)86)69(110)67-80(119)97-65(81(120)100-101(6)7)47-31-44(104)32-53(106)62(47)46-26-39(10-15-52(46)105)63(77(116)99-67)96-78(117)64(42)95-76(115)51(33-59(90)107)94-79(66)118/h8-17,26-32,36-37,43,50-51,58,61,63-71,73-74,82,91-92,103-106,109-113H,18-25,33-35H2,1-7H3,(H2,90,107)(H,93,108)(H,94,118)(H,95,115)(H,96,117)(H,97,119)(H,98,114)(H,99,116)(H,100,120)/t37-,50+,51-,58+,61-,63+,64+,65+,66+,67-,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1
InChIKeyQVECKFDPLNSMIM-UCJSPAAISA-N
XLogP1.97
TPSA553.11 Ų
H-Bond Donors20
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.69
LogP ≤ 51.97
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 89133685) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NN(C)C)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)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 QVECKFDPLNSMIM-UCJSPAAISA-N. The full InChI is InChI=1S/C84H100Cl2F3N13O25/c1-36(2)24-50(91-5)75(114)98-66-68(109)40-11-16-54(48(85)27-40)122-56-29-42-30-57(72(56)126-82-73(71(112)70(111)58(35-103)124-82)125-61-34-83(4,74(113)37(3)121-61)92-20-23-102-21-18-43(19-22-102)93-60(108)25-38-8-13-45(14-9-38)127-84(87,88)89)123-55-17-12-41(28-49(55)86)69(110)67-80(119)97-65(81(120)100-101(6)7)47-31-44(104)32-53(106)62(47)46-26-39(10-15-52(46)105)63(77(116)99-67)96-78(117)64(42)95-76(115)51(33-59(90)107)94-79(66)118/h8-17,26-32,36-37,43,50-51,58,61,63-71,73-74,82,91-92,103-106,109-113H,18-25,33-35H2,1-7H3,(H2,90,107)(H,93,108)(H,94,118)(H,95,115)(H,96,117)(H,97,119)(H,98,114)(H,99,116)(H,100,120)/t37-,50+,51-,58+,61-,63+,64+,65+,66+,67-,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 1819.69 g/mol, XLogP of 1.97, 22 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-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-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]piperidin-1-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(dimethylaminocarbamoyl)-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 89133685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).