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

C65H93N13O20S — CID 90846345

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

tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate (PubChem CID 90846345) has the molecular formula C65H93N13O20S and a molecular weight of 1408.60 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate
• PubChem CID: 90846345
• Molecular Formula: C65H93N13O20S
• Molecular Weight: 1408.60 g/mol
• Exact Mass: 1407.64
• IUPAC Name: tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate
• SMILES: COCCCCCOC1CCN(c2nn3cc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCCNC(=O)OC(C)(C)C)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)nc3s2)CC1
• InChI: InChI=1S/C65H93N13O20S/c1-34-31-77-53(54(34)86)59(91)68-30-39(80)27-42(69-55(87)38-14-12-37(13-15-38)43-33-78-62(70-43)99-63(74-78)75-20-17-41(18-21-75)96-23-9-7-8-22-95-6)56(88)71-50(35(2)79)60(92)76-32-40(81)28-44(76)57(89)72-51(58(90)73-52(61(77)93)47(84)29-49(66)85)46(83)25-36-11-16-45(82)48(26-36)97-24-10-19-67-64(94)98-65(3,4)5/h11-16,26,33-35,39-42,44,46-47,50-54,79-84,86H,7-10,17-25,27-32H2,1-6H3,(H2,66,85)(H,67,94)(H,68,91)(H,69,87)(H,71,88)(H,72,89)(H,73,90)/t34-,35+,39+,40+,42-,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1
• InChIKey: OHIDSUYIMKBMEK-AUQIZSBFSA-N
• XLogP: -1.92
• TPSA: 470.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.60
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate (CID 90846345) is tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate is COCCCCCOC1CCN(c2nn3cc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCCNC(=O)OC(C)(C)C)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)nc3s2)CC1.

What is the InChIKey of tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate?

The InChIKey is OHIDSUYIMKBMEK-AUQIZSBFSA-N. The full InChI is InChI=1S/C65H93N13O20S/c1-34-31-77-53(54(34)86)59(91)68-30-39(80)27-42(69-55(87)38-14-12-37(13-15-38)43-33-78-62(70-43)99-63(74-78)75-20-17-41(18-21-75)96-23-9-7-8-22-95-6)56(88)71-50(35(2)79)60(92)76-32-40(81)28-44(76)57(89)72-51(58(90)73-52(61(77)93)47(84)29-49(66)85)46(83)25-36-11-16-45(82)48(26-36)97-24-10-19-67-64(94)98-65(3,4)5/h11-16,26,33-35,39-42,44,46-47,50-54,79-84,86H,7-10,17-25,27-32H2,1-6H3,(H2,66,85)(H,67,94)(H,68,91)(H,69,87)(H,71,88)(H,72,89)(H,73,90)/t34-,35+,39+,40+,42-,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate?

tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate has a molecular weight of 1408.60 g/mol, XLogP of -1.92, 23 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[2-[4-(5-methoxypentoxy)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenoxy]propyl]carbamate is sourced from PubChem (CID 90846345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).