(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide

C81H91Cl2N7O23S — CID 158455119

IUPAC(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C81H91Cl2N7O23S/c1-4-38(17-35(2)3)77(103)88-69-57(94)26-45(29-65(97)90-114(107,108)48-10-8-47(9-11-48)109-16-15-84)78(104)86-67-44-27-62(110-60-13-6-40(71(69)98)24-53(60)82)76(113-81-75(102)74(101)73(100)64(34-85)112-81)63(28-44)111-61-14-7-41(25-54(61)83)72(99)70-80(106)87-68(59(96)32-49-42-19-36-18-37(21-42)22-43(49)20-36)52-30-46(91)31-56(93)66(52)51-23-39(5-12-55(51)92)50(33-58(67)95)79(105)89-70/h5-14,23-25,27-28,30-31,35-38,42-43,45,49-50,64,67-75,81,91-93,98-102H,4,15-22,26,29,32-34,84-85H2,1-3H3,(H,86,104)(H,87,106)(H,88,103)(H,89,105)(H,90,97)/t36?,37?,38-,42?,43?,45+,49?,50-,64-,67-,68+,69+,70+,71-,72-,73-,74+,75-,81+/m1/s1
InChIKeyPOCOCBBAQYEBNW-XZBDDGHUSA-N
MW1633.62 g/mol
LogP6.55
Rot. Bonds18

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide (PubChem CID 158455119) has the molecular formula C81H91Cl2N7O23S and a molecular weight of 1633.62 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide
PubChem CID158455119
Molecular FormulaC81H91Cl2N7O23S
Molecular Weight1633.62 g/mol
Exact Mass1631.53
IUPAC Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C81H91Cl2N7O23S/c1-4-38(17-35(2)3)77(103)88-69-57(94)26-45(29-65(97)90-114(107,108)48-10-8-47(9-11-48)109-16-15-84)78(104)86-67-44-27-62(110-60-13-6-40(71(69)98)24-53(60)82)76(113-81-75(102)74(101)73(100)64(34-85)112-81)63(28-44)111-61-14-7-41(25-54(61)83)72(99)70-80(106)87-68(59(96)32-49-42-19-36-18-37(21-42)22-43(49)20-36)52-30-46(91)31-56(93)66(52)51-23-39(5-12-55(51)92)50(33-58(67)95)79(105)89-70/h5-14,23-25,27-28,30-31,35-38,42-43,45,49-50,64,67-75,81,91-93,98-102H,4,15-22,26,29,32-34,84-85H2,1-3H3,(H,86,104)(H,87,106)(H,88,103)(H,89,105)(H,90,97)/t36?,37?,38-,42?,43?,45+,49?,50-,64-,67-,68+,69+,70+,71-,72-,73-,74+,75-,81+/m1/s1
InChIKeyPOCOCBBAQYEBNW-XZBDDGHUSA-N
XLogP6.55
TPSA490.88 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001633.62
LogP ≤ 56.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide (CID 158455119) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide?
The InChIKey is POCOCBBAQYEBNW-XZBDDGHUSA-N. The full InChI is InChI=1S/C81H91Cl2N7O23S/c1-4-38(17-35(2)3)77(103)88-69-57(94)26-45(29-65(97)90-114(107,108)48-10-8-47(9-11-48)109-16-15-84)78(104)86-67-44-27-62(110-60-13-6-40(71(69)98)24-53(60)82)76(113-81-75(102)74(101)73(100)64(34-85)112-81)63(28-44)111-61-14-7-41(25-54(61)83)72(99)70-80(106)87-68(59(96)32-49-42-19-36-18-37(21-42)22-43(49)20-36)52-30-46(91)31-56(93)66(52)51-23-39(5-12-55(51)92)50(33-58(67)95)79(105)89-70/h5-14,23-25,27-28,30-31,35-38,42-43,45,49-50,64,67-75,81,91-93,98-102H,4,15-22,26,29,32-34,84-85H2,1-3H3,(H,86,104)(H,87,106)(H,88,103)(H,89,105)(H,90,97)/t36?,37?,38-,42?,43?,45+,49?,50-,64-,67-,68+,69+,70+,71-,72-,73-,74+,75-,81+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide?
(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide has a molecular weight of 1633.62 g/mol, XLogP of 6.55, 18 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 158455119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).