(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide

C78H91Cl2N7O23 — CID 159089627

IUPAC(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)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(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C78H91Cl2N7O23/c1-30(2)11-48(81)75(103)86-64-51(92)20-40(23-59(82)95)73(101)84-62-39-21-56(106-54-9-6-35(66(64)96)18-46(54)79)70(110-77-71(69(99)68(98)58(29-88)108-77)109-60-28-78(4,83)72(100)31(3)105-60)57(22-39)107-55-10-7-36(19-47(55)80)67(97)65-76(104)85-63(53(94)26-42-37-13-32-12-33(15-37)16-38(42)14-32)45-24-41(89)25-50(91)61(45)44-17-34(5-8-49(44)90)43(27-52(62)93)74(102)87-65/h5-10,17-19,21-22,24-25,30-33,37-38,40,42-43,48,58,60,62-69,71-72,77,88-91,96-100H,11-16,20,23,26-29,81,83H2,1-4H3,(H2,82,95)(H,84,101)(H,85,104)(H,86,103)(H,87,102)/t31?,32?,33?,37?,38?,40-,42?,43+,48+,58?,60?,62+,63-,64-,65-,66+,67+,68?,69?,71?,72?,77?,78?/m0/s1
InChIKeyKBWVADQLZUUCJT-ZFXZBNKLSA-N
MW1565.52 g/mol
LogP4.77
Rot. Bonds14

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide (PubChem CID 159089627) has the molecular formula C78H91Cl2N7O23 and a molecular weight of 1565.52 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide
PubChem CID159089627
Molecular FormulaC78H91Cl2N7O23
Molecular Weight1565.52 g/mol
Exact Mass1563.55
IUPAC Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)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(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C78H91Cl2N7O23/c1-30(2)11-48(81)75(103)86-64-51(92)20-40(23-59(82)95)73(101)84-62-39-21-56(106-54-9-6-35(66(64)96)18-46(54)79)70(110-77-71(69(99)68(98)58(29-88)108-77)109-60-28-78(4,83)72(100)31(3)105-60)57(22-39)107-55-10-7-36(19-47(55)80)67(97)65-76(104)85-63(53(94)26-42-37-13-32-12-33(15-37)16-38(42)14-32)45-24-41(89)25-50(91)61(45)44-17-34(5-8-49(44)90)43(27-52(62)93)74(102)87-65/h5-10,17-19,21-22,24-25,30-33,37-38,40,42-43,48,58,60,62-69,71-72,77,88-91,96-100H,11-16,20,23,26-29,81,83H2,1-4H3,(H2,82,95)(H,84,101)(H,85,104)(H,86,103)(H,87,102)/t31?,32?,33?,37?,38?,40-,42?,43+,48+,58?,60?,62+,63-,64-,65-,66+,67+,68?,69?,71?,72?,77?,78?/m0/s1
InChIKeyKBWVADQLZUUCJT-ZFXZBNKLSA-N
XLogP4.77
TPSA500.19 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.52
LogP ≤ 54.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide (CID 159089627) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide is CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)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(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)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]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide?
The InChIKey is KBWVADQLZUUCJT-ZFXZBNKLSA-N. The full InChI is InChI=1S/C78H91Cl2N7O23/c1-30(2)11-48(81)75(103)86-64-51(92)20-40(23-59(82)95)73(101)84-62-39-21-56(106-54-9-6-35(66(64)96)18-46(54)79)70(110-77-71(69(99)68(98)58(29-88)108-77)109-60-28-78(4,83)72(100)31(3)105-60)57(22-39)107-55-10-7-36(19-47(55)80)67(97)65-76(104)85-63(53(94)26-42-37-13-32-12-33(15-37)16-38(42)14-32)45-24-41(89)25-50(91)61(45)44-17-34(5-8-49(44)90)43(27-52(62)93)74(102)87-65/h5-10,17-19,21-22,24-25,30-33,37-38,40,42-43,48,58,60,62-69,71-72,77,88-91,96-100H,11-16,20,23,26-29,81,83H2,1-4H3,(H2,82,95)(H,84,101)(H,85,104)(H,86,103)(H,87,102)/t31?,32?,33?,37?,38?,40-,42?,43+,48+,58?,60?,62+,63-,64-,65-,66+,67+,68?,69?,71?,72?,77?,78?/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide?
(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide has a molecular weight of 1565.52 g/mol, XLogP of 4.77, 14 rotatable bonds, 16 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]-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-amino-4-methylpentanamide is sourced from PubChem (CID 159089627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).