(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C38H65N7O9 — CID 174236069

IUPAC(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCCN(Cc1cn(CCOCCOCCOC23CC4C[C@@H](CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H65N7O9/c1-2-3-4-5-8-43(25-32(47)35(50)36(51)33(48)26-46)23-30-24-44(42-41-30)10-11-52-12-13-53-14-15-54-38-19-28-16-29(20-38)18-37(17-28,27-38)40-22-34(49)45-9-6-7-31(45)21-39/h24,28-29,31-33,35-36,40,46-48,50-51H,2-20,22-23,25-27H2,1H3/t28-,29?,31-,32-,33+,35+,36+,37?,38?/m0/s1
InChIKeyCJHTZBQTAWJYCW-BLPJGSRMSA-N
MW763.98 g/mol
LogP0.34
Rot. Bonds26

About (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 174236069) has the molecular formula C38H65N7O9 and a molecular weight of 763.98 g/mol. Its IUPAC name is (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID174236069
Molecular FormulaC38H65N7O9
Molecular Weight763.98 g/mol
Exact Mass763.48
IUPAC Name(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCCN(Cc1cn(CCOCCOCCOC23CC4C[C@@H](CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H65N7O9/c1-2-3-4-5-8-43(25-32(47)35(50)36(51)33(48)26-46)23-30-24-44(42-41-30)10-11-52-12-13-53-14-15-54-38-19-28-16-29(20-38)18-37(17-28,27-38)40-22-34(49)45-9-6-7-31(45)21-39/h24,28-29,31-33,35-36,40,46-48,50-51H,2-20,22-23,25-27H2,1H3/t28-,29?,31-,32-,33+,35+,36+,37?,38?/m0/s1
InChIKeyCJHTZBQTAWJYCW-BLPJGSRMSA-N
XLogP0.34
TPSA218.92 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile 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 (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 174236069) is (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is CCCCCCN(Cc1cn(CCOCCOCCOC23CC4C[C@@H](CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CJHTZBQTAWJYCW-BLPJGSRMSA-N. The full InChI is InChI=1S/C38H65N7O9/c1-2-3-4-5-8-43(25-32(47)35(50)36(51)33(48)26-46)23-30-24-44(42-41-30)10-11-52-12-13-53-14-15-54-38-19-28-16-29(20-38)18-37(17-28,27-38)40-22-34(49)45-9-6-7-31(45)21-39/h24,28-29,31-33,35-36,40,46-48,50-51H,2-20,22-23,25-27H2,1H3/t28-,29?,31-,32-,33+,35+,36+,37?,38?/m0/s1.
What are the key properties of (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 763.98 g/mol, XLogP of 0.34, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(7S)-3-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 174236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).