tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate

C69H96N14O21S2 — CID 59524909

IUPACtert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate
SMILESC[C@@H](O)[C@@H]1NC(=O)C(N(CC2CCN(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)CC6)nc5)cc4)s3)CC2)C(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C69H96N14O21S2/c1-36-33-83-57(58(36)91)62(95)71-32-43(85)27-48(60(93)74-54(37(2)84)64(96)81-35-44(86)28-47(81)59(92)75-55(61(94)76-56(65(83)97)51(89)29-53(70)90)50(88)25-39-11-16-49(87)52(26-39)104-106(99,100)101)82(68(98)103-69(3,4)5)34-38-17-21-80(22-18-38)67-78-77-63(105-67)41-14-12-40(13-15-41)42-30-72-66(73-31-42)79-23-19-46(20-24-79)102-45-9-7-6-8-10-45/h11-16,26,30-31,36-38,43-48,50-51,54-58,84-89,91H,6-10,17-25,27-29,32-35H2,1-5H3,(H2,70,90)(H,71,95)(H,74,93)(H,75,92)(H,76,94)(H,99,100,101)/t36-,37+,43+,44+,47-,48?,50+,51+,54-,55-,56-,57-,58-/m0/s1
InChIKeyKYMKERFFALMNNW-ACVPEHEQSA-N
MW1521.74 g/mol
LogP-0.58
Rot. Bonds18

About tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 59524909) has the molecular formula C69H96N14O21S2 and a molecular weight of 1521.74 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID59524909
Molecular FormulaC69H96N14O21S2
Molecular Weight1521.74 g/mol
Exact Mass1520.63
IUPAC Nametert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate
SMILESC[C@@H](O)[C@@H]1NC(=O)C(N(CC2CCN(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)CC6)nc5)cc4)s3)CC2)C(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C69H96N14O21S2/c1-36-33-83-57(58(36)91)62(95)71-32-43(85)27-48(60(93)74-54(37(2)84)64(96)81-35-44(86)28-47(81)59(92)75-55(61(94)76-56(65(83)97)51(89)29-53(70)90)50(88)25-39-11-16-49(87)52(26-39)104-106(99,100)101)82(68(98)103-69(3,4)5)34-38-17-21-80(22-18-38)67-78-77-63(105-67)41-14-12-40(13-15-41)42-30-72-66(73-31-42)79-23-19-46(20-24-79)102-45-9-7-6-8-10-45/h11-16,26,30-31,36-38,43-48,50-51,54-58,84-89,91H,6-10,17-25,27-29,32-35H2,1-5H3,(H2,70,90)(H,71,95)(H,74,93)(H,75,92)(H,76,94)(H,99,100,101)/t36-,37+,43+,44+,47-,48?,50+,51+,54-,55-,56-,57-,58-/m0/s1
InChIKeyKYMKERFFALMNNW-ACVPEHEQSA-N
XLogP-0.58
TPSA502.13 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.74
LogP ≤ 5-0.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate (CID 59524909) is tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate is C[C@@H](O)[C@@H]1NC(=O)C(N(CC2CCN(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)CC6)nc5)cc4)s3)CC2)C(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is KYMKERFFALMNNW-ACVPEHEQSA-N. The full InChI is InChI=1S/C69H96N14O21S2/c1-36-33-83-57(58(36)91)62(95)71-32-43(85)27-48(60(93)74-54(37(2)84)64(96)81-35-44(86)28-47(81)59(92)75-55(61(94)76-56(65(83)97)51(89)29-53(70)90)50(88)25-39-11-16-49(87)52(26-39)104-106(99,100)101)82(68(98)103-69(3,4)5)34-38-17-21-80(22-18-38)67-78-77-63(105-67)41-14-12-40(13-15-41)42-30-72-66(73-31-42)79-23-19-46(20-24-79)102-45-9-7-6-8-10-45/h11-16,26,30-31,36-38,43-48,50-51,54-58,84-89,91H,6-10,17-25,27-29,32-35H2,1-5H3,(H2,70,90)(H,71,95)(H,74,93)(H,75,92)(H,76,94)(H,99,100,101)/t36-,37+,43+,44+,47-,48?,50+,51+,54-,55-,56-,57-,58-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 1521.74 g/mol, XLogP of -0.58, 18 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-N-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59524909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).