tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C71H82Cl2N6O23 — CID 58108580

About tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 58108580) has the molecular formula C71H82Cl2N6O23 and a molecular weight of 1458.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 58108580
• Molecular Formula: C71H82Cl2N6O23
• Molecular Weight: 1458.36 g/mol
• Exact Mass: 1456.48
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CC(C)C[C@H](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)CC(C)(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)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C71H82Cl2N6O23/c1-29(2)16-41(79(9)69(97)102-71(6,7)8)66(95)77-56-44(84)20-34(23-52(74)87)64(93)75-54-33-21-49(98-47-14-11-31(58(56)88)18-39(47)72)63(101-68-62(92)61(91)60(90)51(28-80)100-68)50(22-33)99-48-15-12-32(19-40(48)73)59(89)57-67(96)76-55(46(86)27-70(3,4)5)38-24-35(81)25-43(83)53(38)37-17-30(10-13-42(37)82)36(26-45(54)85)65(94)78-57/h10-15,17-19,21-22,24-25,29,34,36,41,51,54-62,68,80-83,88-92H,16,20,23,26-28H2,1-9H3,(H2,74,87)(H,75,93)(H,76,96)(H,77,95)(H,78,94)/t34-,36+,41+,51+,54+,55-,56-,57-,58+,59+,60+,61-,62+,68-/m0/s1
• InChIKey: STIFDFATJMRNKE-MIXVGSNESA-N
• XLogP: 5.41
• TPSA: 459.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.36
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 58108580) is tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)C[C@H](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)CC(C)(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)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is STIFDFATJMRNKE-MIXVGSNESA-N. The full InChI is InChI=1S/C71H82Cl2N6O23/c1-29(2)16-41(79(9)69(97)102-71(6,7)8)66(95)77-56-44(84)20-34(23-52(74)87)64(93)75-54-33-21-49(98-47-14-11-31(58(56)88)18-39(47)72)63(101-68-62(92)61(91)60(90)51(28-80)100-68)50(22-33)99-48-15-12-32(19-40(48)73)59(89)57-67(96)76-55(46(86)27-70(3,4)5)38-24-35(81)25-43(83)53(38)37-17-30(10-13-42(37)82)36(26-45(54)85)65(94)78-57/h10-15,17-19,21-22,24-25,29,34,36,41,51,54-62,68,80-83,88-92H,16,20,23,26-28H2,1-9H3,(H2,74,87)(H,75,93)(H,76,96)(H,77,95)(H,78,94)/t34-,36+,41+,51+,54+,55-,56-,57-,58+,59+,60+,61-,62+,68-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1458.36 g/mol, XLogP of 5.41, 12 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-(3,3-dimethylbutanoyl)-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58108580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).