(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C40H69N7O9 — CID 171592347

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCCCCCN(Cc1cn(CCOCCOCCOC23CC(C)CC(C2)CC(C)([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C40H69N7O9/c1-4-5-6-7-8-45(24-33(49)35(51)36(52)34(50)25-48)22-30-23-46(44-43-30)9-10-54-11-12-55-13-14-56-40-18-27(2)15-28(20-40)19-39(3,26-40)37(42)38(53)47-31(21-41)16-29-17-32(29)47/h23,27-29,31-37,48-52H,4-20,22,24-26,42H2,1-3H3/t27?,28?,29-,31+,32+,33+,34-,35-,36-,37-,39?,40?/m1/s1
InChIKeyRJOCPULZVRVKFT-BTAHSLPDSA-N
MW792.03 g/mol
LogP0.96
Rot. Bonds25

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 171592347) has the molecular formula C40H69N7O9 and a molecular weight of 792.03 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID171592347
Molecular FormulaC40H69N7O9
Molecular Weight792.03 g/mol
Exact Mass791.52
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCCCCCN(Cc1cn(CCOCCOCCOC23CC(C)CC(C2)CC(C)([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C40H69N7O9/c1-4-5-6-7-8-45(24-33(49)35(51)36(52)34(50)25-48)22-30-23-46(44-43-30)9-10-54-11-12-55-13-14-56-40-18-27(2)15-28(20-40)19-39(3,26-40)37(42)38(53)47-31(21-41)16-29-17-32(29)47/h23,27-29,31-37,48-52H,4-20,22,24-26,42H2,1-3H3/t27?,28?,29-,31+,32+,33+,34-,35-,36-,37-,39?,40?/m1/s1
InChIKeyRJOCPULZVRVKFT-BTAHSLPDSA-N
XLogP0.96
TPSA232.91 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 171592347) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCCCCCN(Cc1cn(CCOCCOCCOC23CC(C)CC(C2)CC(C)([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)nn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is RJOCPULZVRVKFT-BTAHSLPDSA-N. The full InChI is InChI=1S/C40H69N7O9/c1-4-5-6-7-8-45(24-33(49)35(51)36(52)34(50)25-48)22-30-23-46(44-43-30)9-10-54-11-12-55-13-14-56-40-18-27(2)15-28(20-40)19-39(3,26-40)37(42)38(53)47-31(21-41)16-29-17-32(29)47/h23,27-29,31-37,48-52H,4-20,22,24-26,42H2,1-3H3/t27?,28?,29-,31+,32+,33+,34-,35-,36-,37-,39?,40?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 792.03 g/mol, XLogP of 0.96, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-[2-[2-[2-[4-[[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 171592347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).